lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Antiproliferative activity against human NPM-ALK positive anaplastic large cell lymphoma karpas299 cell line
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Antiproliferative activity against human NPM-ALK positive anaplastic large cell lymphoma karpas299 cell line
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Antiproliferative activity against human NPM-ALK positive anaplastic large cell lymphoma karpas299 cell line
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Antiproliferative activity against human NPM-ALK positive anaplastic large cell lymphoma karpas299 cell line
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human BCR-ABL positive chronic myeloid leukemia K562 cell line
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human BCR-ABL positive chronic myeloid leukemia K562 cell line
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human BCR-ABL positive chronic myeloid leukemia K562 cell line
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human BCR-ABL positive chronic myeloid leukemia K562 cell line
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: AWOOMIRCBITDFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 390.39, ALogP 4.44, HBA 5, HBD 1, PSA 74.21, QED 0.56
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): COc1cc(N[C@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-LLVKDONJSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-NSHDSACASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: QJKJEQWYVVRJOC-AHTKWCMKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.61, ALogP 2.29, HBA 6, HBD 3, PSA 121.65, QED 0.29
Compound (SMILES): O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-IBGZPJMESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-ZDUSSCGKSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCc1cc(=O)[nH]c(=S)[nH]1
InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 170.24, ALogP 1.38, HBA 2, HBD 2, PSA 48.65, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PSPSPXCEGQBCDY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.48, ALogP 2.11, HBA 4, HBD 5, PSA 151.3, QED 0.3
Compound (SMILES): CC(N)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UYHGJXBEWRNPQI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.51, ALogP 2.5, HBA 4, HBD 5, PSA 151.3, QED 0.27
Compound (SMILES): CC(N)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RMPAKJHKSCQYEB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.54, ALogP 2.89, HBA 4, HBD 5, PSA 151.3, QED 0.25
Compound (SMILES): CC(N)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JUQBJPICEZJIRQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.51, ALogP 2.09, HBA 5, HBD 5, PSA 160.53, QED 0.25
Compound (SMILES): CC(N)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RHOVUJYSXPHHFW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 502.58, ALogP 2.81, HBA 5, HBD 5, PSA 151.3, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)CC1=O
InChIKey: SUFSQYXUPYDFHG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 387.41, ALogP -0.6, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): CCCc1cc(=O)c2c(O)cc3cc(O)cc(OC)c3c2o1
InChIKey: POMCQPYWKLKBSX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.31, ALogP 3.32, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-LBPRGKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-SECBINFHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIKey: VSWPGAIWKHPTKX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): COc1c2ccoc2nc2c(OC)cccc12
InChIKey: KFBCTNNQFGONHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.24, ALogP 3, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)ccc1OC
InChIKey: DCCFCESVXXKHHR-AYQJTBPPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): Cc1cccc(OC[C@@H](O)CNC(C)C)c1
InChIKey: NXQMNKUGGYNLBY-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta-1 adrenergic receptor
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-HNNXBMFYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
InChIKey: HUNXMJYCHXQEGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.34, ALogP 2.64, HBA 5, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-MRXNPFEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-INIZCTEOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-1788 from benzodiazepine binding site of GABAA alpha-1-beta-2-gamma-2 receptor expressed in HEK293T cells
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DTGCRPNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-AWEZNQCLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 3403 nM (pChEMBL 5.46999979019165)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HULMNSIAKWANQO-JQKSAQOKSA-N
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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 550.65, ALogP 0.75, HBA 10, HBD 5, PSA 162.98, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-MRXNPFEDSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: KRZBCHWVBQOTNZ-PSEXTPKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O
InChIKey: HDGWGGCPTVXRNA-QMMLZNLJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.59, ALogP 1.44, HBA 5, HBD 7, PSA 169.43, QED 0.12
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: DUPLBHCXXUUWQN-YGOYIFOWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.67, ALogP 2.39, HBA 5, HBD 7, PSA 169.43, QED 0.1
Compound (SMILES): CCCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: FIJLFZRLPPVBHV-YNJKOYDBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.69, ALogP 2.78, HBA 5, HBD 7, PSA 169.43, QED 0.09
Compound (SMILES): CCOc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: IROSASOHPXXTQE-LEOXJPRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.64, ALogP 1.84, HBA 6, HBD 7, PSA 178.66, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-NXLLHMKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CNC(=O)CNC(=O)Nc1n[nH]c(=S)s1
InChIKey: YZJVCXDOAAOGHA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.31, ALogP 0.07, HBA 5, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: RKWXKADYTDWZIJ-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.43, ALogP 1.68, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: RKWXKADYTDWZIJ-SECBINFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.43, ALogP 1.68, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: UIDLYJIJZDRTDQ-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.48, ALogP 2.41, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: VPPMHCSMXMERNR-LURJTMIESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 303.41, ALogP 1.48, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1
InChIKey: APZXMNAVJKZQEI-QMMMGPOBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.4, ALogP 1.81, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): CNC(=O)[C@H](CO)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: LONXPMRZFFZWDV-VKHMYHEASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 277.33, ALogP -0.57, HBA 6, HBD 5, PSA 119.14, QED 0.47
Compound (SMILES): CNC(=O)[C@H](COCc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: LIMPVKGGFOEWHH-JTQLQIEISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.46, ALogP 1.65, HBA 6, HBD 4, PSA 108.14, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: KJQLQEWCQDLQEA-JLOHTSLTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.42, ALogP -0.77, HBA 7, HBD 2, PSA 136.56, QED 0.37
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXMQRADDQYZCBO-SBXXRYSUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.45, ALogP -0.38, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NGILBKZKRQUURV-WPZCJLIBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.48, ALogP 0.01, HBA 7, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TWPPWHMOPIWZMY-FQNRMIAFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.51, ALogP 0.4, HBA 7, HBD 2, PSA 136.56, QED 0.25
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JAKYATQFPKVBNE-FQNRMIAFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.51, ALogP 0.25, HBA 7, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: UJUNISWMIDZDSX-WPZCJLIBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.48, ALogP -0.76, HBA 8, HBD 2, PSA 145.79, QED 0.22
Compound (SMILES): CN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2)C1=O
InChIKey: YIYXDKFJIKECAM-XPKAQORNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.5, ALogP 1.01, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): CN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O
InChIKey: REJAGHRLIZEVSB-LRHAYUFXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 475.48, ALogP 0.4, HBA 8, HBD 2, PSA 149.45, QED 0.35
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)NC(SC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NACPMNMCCDZXLH-YAJUMTOWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.57, ALogP 0.74, HBA 8, HBD 3, PSA 145.35, QED 0.2
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QGTWMCXPSZIGIN-FQNRMIAFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.53, ALogP 0.83, HBA 7, HBD 3, PSA 145.35, QED 0.22
Compound (SMILES): C=CCN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O
InChIKey: YCKAPRALLQTAKS-FBMWCMRBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): C=CCN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIKey: YBPDYJXZXAPGSU-KPMSDPLLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.54, ALogP 0.95, HBA 7, HBD 2, PSA 136.56, QED 0.17
Compound (SMILES): C=CCN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: WUVSVKLVNMIEJM-FBMWCMRBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(N3C(=O)CN(CCC)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: JRJPXBUCHQFJHU-KPMSDPLLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.56, ALogP 1.18, HBA 7, HBD 2, PSA 136.56, QED 0.22
Compound (SMILES): CCCN1CC(=O)N(C2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: HKQQBEWUPLWAAA-FBMWCMRBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 484.53, ALogP 0.02, HBA 8, HBD 2, PSA 145.79, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: MUMIOCPFGKBWRY-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)c(OC)c1
InChIKey: DGVAOEBNVHXSQV-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 617.75, ALogP 5.24, HBA 7, HBD 4, PSA 121.88, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O
InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.37, ALogP 4.11, HBA 6, HBD 2, PSA 89.13, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: IMPPSJRGMZYGJW-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.3, ALogP 3.21, HBA 6, HBD 0, PSA 67.13, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2O)O1
InChIKey: KGSSUTVUTPLSQW-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.35, ALogP 4.08, HBA 6, HBD 1, PSA 78.13, QED 0.7
Compound (SMILES): COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1
InChIKey: MBZKDBQDALOSRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.4, ALogP 4.37, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2
InChIKey: UAJBMQOTHJIJOI-WBIUFABUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 259.3, ALogP 1.21, HBA 4, HBD 3, PSA 61.72, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)[C@]1(OC2=O)[C@H](O)[C@@H](O)C=C2CCN(C)[C@H]21
InChIKey: NDQRWOMGPUUCEK-LMWIJYBJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 347.37, ALogP 0.44, HBA 7, HBD 2, PSA 88.46, QED 0.59
Compound (SMILES): O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: XGVJWXAYKUHDOO-DANNLKNASA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells coexpressing luciferase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 287.31, ALogP 0.75, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-WFIHMLKPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5
InChIKey: YGPRSGKVLATIHT-HSHDSVGOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.19, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@H](O)CN(C)C2
InChIKey: YLFKDWVECRVHGB-SYEQVDHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 303.36, ALogP 0.82, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCO[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JJILEQNLSXCPPS-NNWRFLSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.63, ALogP 4.42, HBA 6, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCOC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: COHCCHMMIZLJTB-TUNNFDKTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31[C@H](O)CN(C)C2
InChIKey: YLFKDWVECRVHGB-CVGURMSBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 303.36, ALogP 0.82, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(c23)C1
InChIKey: OYSGWKOGUVOGFQ-RBOXIYTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.33, ALogP 1.55, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1cccc3c1N(CC3)C2
InChIKey: JSGDAMUNBMFHFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 267.33, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: BIGUPJIJZYZJMV-VIBAHUMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.35, ALogP 1.32, HBA 6, HBD 1, PSA 68.23, QED 0.62
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2COCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JMTZNRURKTUFTP-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: RJECZNRGVJPLSQ-JBRSBNLGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 587.76, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: YIHKVKMNPOHFTQ-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 487.65, ALogP 3.85, HBA 6, HBD 3, PSA 86.36, QED 0.52
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ULFGYOICMCABPV-SONWIMMPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 587.76, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: MYZPVKYKKLUOPV-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.65, ALogP 3.85, HBA 6, HBD 3, PSA 86.36, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: CKOAURGENMZQGG-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by isotope efflux assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 564.08, ALogP 4.92, HBA 6, HBD 1, PSA 92.09, QED 0.26
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCCl)CC2)c2ccc(F)cc2)cc1
InChIKey: HVBBQXZWOQJUOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.92, ALogP 4.32, HBA 3, HBD 0, PSA 15.71, QED 0.57