lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccn1)N[C@H](c1c[nH]c2ccccc12)c1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: HXLQPBRMVKGWMC-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 565.68, ALogP 5.92, HBA 5, HBD 3, PSA 104.28, QED 0.19
Compound (SMILES): O=C(Cc1ccccn1)N[C@H](c1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: VTXSKPMBPIAESN-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.62, ALogP 5.38, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2cccnc2)c2c[nH]c3ccccc23)cc1
InChIKey: CWVWQUYOGKIOIW-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 554.7, ALogP 6, HBA 5, HBD 2, PSA 88.49, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2cccnc2)c2c[nH]c3ccccc23)cc1
InChIKey: YUAXVGLTEBSBQZ-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 556.67, ALogP 5.44, HBA 6, HBD 2, PSA 97.72, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)Cc2ccncc2)c2c[nH]c3ccccc23)cc1
InChIKey: UZYFEJDKWKHRKF-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 595.71, ALogP 5.93, HBA 6, HBD 3, PSA 113.51, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)Cc2ccncc2)c2c[nH]c3ccccc23)cc1
InChIKey: PPYBJQHOLSIQKN-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.67, ALogP 5.44, HBA 6, HBD 2, PSA 97.72, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)CCc2cccnc2)c2c[nH]c3ccccc23)cc1
InChIKey: DHPBYIFMAXUSPD-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 570.7, ALogP 5.83, HBA 6, HBD 2, PSA 97.72, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: QFLVWQPJEJUEPB-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.66, ALogP 6.12, HBA 5, HBD 2, PSA 84.83, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2ccccc2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: AJMNYVOTXIKAAT-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 571.68, ALogP 6.13, HBA 6, HBD 2, PSA 94.06, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NCc2ccccc2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: AHXIDNQATNXBMX-UUWRZZSWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.7, ALogP 6.49, HBA 6, HBD 2, PSA 76.99, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)c2ccccc2N)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: MRSNYEPBSDHKTC-PGUFJCEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 625.73, ALogP 6.19, HBA 7, HBD 4, PSA 135.87, QED 0.13
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)[C@H]2CCCC[C@H]2N)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: RBESMANDJBTCOU-UNPBUSPFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 631.78, ALogP 5.81, HBA 7, HBD 4, PSA 135.87, QED 0.14
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: LNSFEUMTYGFBFA-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 612.69, ALogP 5.4, HBA 8, HBD 3, PSA 135.63, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: JYRYYCUMPHRVAO-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.66, ALogP 4.92, HBA 8, HBD 2, PSA 119.84, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)cc1
InChIKey: RXWYXIKVXDFMJE-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.63, ALogP 4.91, HBA 7, HBD 2, PSA 110.61, QED 0.25
Compound (SMILES): CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)cc1
InChIKey: ATPOIARGCQPWKS-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.66, ALogP 5.46, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): COc1ccc(-n2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)c(OC)c1
InChIKey: UIPDZKIOCYVWBM-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of 125I]-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.63, ALogP 4.86, HBA 8, HBD 2, PSA 119.84, QED 0.25
Compound (SMILES): CC1=CCCC(C)(C)C1CC/C(C)=C/CCC(CO)CCCc1ccoc1
InChIKey: UJVZMYQCMKGVLL-DNTJNYDQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.59, ALogP 7.1, HBA 2, HBD 1, PSA 33.37, QED 0.42
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.47, ALogP 2.2, HBA 3, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): CCCC1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-ORAOXZJSSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-VIFPVBQESA-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 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-AWEZNQCLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-RQWFMOQPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C=C1[C@@]2(C)C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIKey: RBGYOLFHIDJTOX-VMXKAMJHSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Induction of IL-1 beta production in LPS-induced human THP-1 cells by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 456.54, ALogP 3.01, HBA 7, HBD 1, PSA 106.97, QED 0.37
Compound (SMILES): S=C(S)N1CCCC1
InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): CCc1c(C(=O)OC)cc2c(c1O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: NFJVYTZFJNVKBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor in CHO-K1 cells assessed as rosiglitazone-induced receptor activation by cell based reporter assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.86, ALogP 4.35, HBA 7, HBD 2, PSA 110.13, QED 0.44
Compound (SMILES): CCCCNc1ccc(C(=O)O)cc1
InChIKey: YCCRFDDXAVMSLM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 193.25, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(c(O)c1C(C)OC(C)=O)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: MFLXCCWOEBQIHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.9, ALogP 4.41, HBA 9, HBD 2, PSA 136.43, QED 0.38
Compound (SMILES): COC(=O)c1cc2c(c(O)c1C(C)OC(=O)CO)C(=O)c1c(O)cc3cc(C)c(Cl)c(OC)c3c1C2=O
InChIKey: LMNHPKWXMIGBEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.9, ALogP 3.38, HBA 10, HBD 3, PSA 156.66, QED 0.33
Compound (SMILES): COc1c(Cl)c(C)cc2cc(O)c3c(c12)C(=O)c1cc2c(c(O)c1C3=O)C(C)OC2=O
InChIKey: RSSUHOCYQSARQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor assessed as rosiglitazone-induced receptor activation by alphascreen assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.82, ALogP 4.23, HBA 7, HBD 2, PSA 110.13, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIKey: METQSPRSQINEEU-HXCATZOESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding Assay: Using cytosol from progesterone receptor-expressing insect cells (Hi5), competitive binding to the progesterone receptor was determined from the ability to displace 3H-progesterone as reference substance from the receptor. If a compound has an affinity corresponding to progesterone, this corresponds to a competition factor (CF) of 1. CF values greater than 1 are characterized by a lower affinity for the progesterone receptor, and CF values of less than 1 are characterized by higher affinity.
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 366.5, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIKey: PWVXXGRKLHYWKM-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 27738.3 nM (pChEMBL 4.559999942779541)
Descriptors: MW 382.53, ALogP 3.82, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): N/N=c1/cc2c(n[nH]1)CCN(C(=O)c1ccccc1)C2
InChIKey: ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.31, ALogP 0.38, HBA 4, HBD 2, PSA 87.37, QED 0.58
Compound (SMILES): CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: RSEPBGGWRJCQGY-RBRWEJTLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: KATBPZLMXQIZLF-WUBHUQEYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.62, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCC(CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIKey: SGQUQTNEKICYNL-XMMISQBUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.59, ALogP 4.74, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCC(F)(F)F)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: IHXYDMMVEDLUPK-OZAIVSQSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.56, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC1CC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: XSVPQCFQSHEEQW-WUBHUQEYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.6, ALogP 4.74, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Cl)c1
InChIKey: DBQMSDVEQUDKDW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.29, ALogP 5.05, HBA 4, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JSOUFOXMENBKFM-FXDYGKIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 512.63, ALogP 5.13, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: SMXPIECMTBWEDK-FXDYGKIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.65, ALogP 5.38, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: LQDHQVJPGDBOJR-PLYLYKGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 540.69, ALogP 5.91, HBA 3, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-HNNXBMFYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCC1CCCCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: PNXGQJYPAQEZOP-YPJJGMIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 554.71, ALogP 6.3, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@@H](O)C[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21
InChIKey: PYRTUYSUPAFERK-HIKGYAAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.39, ALogP 0.71, HBA 8, HBD 2, PSA 118.73, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-LLVKDONJSA-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 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CCc1cccc(-c2cc(Oc3c(Cl)cc(CC(=O)O)cc3Cl)ccc2O)c1
InChIKey: KQFKSVJRLVHACY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 417.29, ALogP 6.35, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-NSHDSACASA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): C[C@@]12[C@H]3CC=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]2C[C@]1(O)C(=O)O[C@H](c2ccoc2)C[C@@]31C
InChIKey: WNOWXHZXFDFPBC-WEYSNVRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.53, ALogP -0.53, HBA 12, HBD 5, PSA 185.35, QED 0.25
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-XWCQMRHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-SNVBAGLBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): C[C@@]12[C@H]3CC=C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]2C[C@]1(O)C(=O)O[C@H](c2ccoc2)C[C@@]31C
InChIKey: WNOWXHZXFDFPBC-IWQLRFKPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.53, ALogP -0.53, HBA 12, HBD 5, PSA 185.35, QED 0.25
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(Br)c1
InChIKey: BDZRTRUPSHKGPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 535.19, ALogP 5.27, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-MRXNPFEDSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC[C@H]12
InChIKey: YROXDMYKXGMKSM-MVKHKFTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.52, ALogP 0.63, HBA 10, HBD 4, PSA 155.89, QED 0.43
Compound (SMILES): CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: XBMIVRRWGCYBTQ-AVRDEDQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.51, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)C1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)C1C(=O)NO
InChIKey: BXQLLVHURXNRLY-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)C1C(=O)NO
InChIKey: KPWHSOUKRWDBAT-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)C1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)C1C(=O)NO
InChIKey: LOQCMKWGWBMVPA-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-GFCCVEGCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): COc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: NFUSRQFYPZGOLU-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 450.51, ALogP 1.68, HBA 7, HBD 3, PSA 125.4, QED 0.43
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-IWVLMIASSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3C#N)cc2)C1C(=O)NO
InChIKey: BMHWXBBJSOMNRF-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.5, ALogP 1.55, HBA 7, HBD 3, PSA 139.96, QED 0.45
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-VGAJERRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)C1C(=O)NO
InChIKey: LTVIJEFEZVFIST-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)C1C(=O)NO
InChIKey: XMQNILGYVCROEB-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Cn1ccnc1S
InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 114.17, ALogP 0.71, HBA 3, HBD 1, PSA 17.82, QED 0.49
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccncc3)cc2)C1C(=O)NO
InChIKey: DOOZILOLHOKUGO-WHCXFUJUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.48, ALogP 1.07, HBA 7, HBD 3, PSA 129.06, QED 0.47
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc34)cc2)C1C(=O)NO
InChIKey: CUTIXFUHGAXDES-JFGZAKSSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): O=C(O)Cc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIKey: ZIZLSEIRWWGYFD-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.09, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)C1C(=O)NO
InChIKey: VXAWAFRITDQICI-JFGZAKSSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc(Cl)c3)cc2)C1C(=O)NO
InChIKey: KHAOJBRQDUCAFK-WHCXFUJUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.92, ALogP 1.72, HBA 7, HBD 3, PSA 129.06, QED 0.34
Compound (SMILES): O=C(O)CCc1cc(Br)c(OC2CCCCC2)c(Br)c1
InChIKey: UUPVEFMYALNSEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.11, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Cc1ncccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)C2C(=O)NO)cc1
InChIKey: OIJUXVJLPZUPIP-ROPPNANJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.5, ALogP 1.38, HBA 7, HBD 3, PSA 129.06, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
InChIKey: BQDBKDMTIJBJLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The pharmacological profile of metopimazine, metopimazine acid (MPZA), domperidone, and metoclopramide were assessed by radioligand binding and by a functional antagonist assay. For the radioligand binding assay, cell membranes of dopamine D2 receptor expressing cells were incubated with [3H]spiperone and competing drugs in buffer. The assay was terminated by rapid filtration, and the bound radioactive signal was determined by liquid scintillation counting.
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 445.61, ALogP 3.28, HBA 6, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1
InChIKey: UEQUQVLFIPOEMF-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1
InChIKey: PTKSEFOSCHHMPD-SNVBAGLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP -0.19, HBA 5, HBD 3, PSA 93.81, QED 0.65
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: MQWJGLSZBHVGLN-VBSSPFTJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 656.81, ALogP -0.08, HBA 12, HBD 9, PSA 217.6, QED 0.17
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1O[C@@H]21
InChIKey: PPILOQQTEQXAMT-HSWSLHEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.51, ALogP -0.51, HBA 12, HBD 4, PSA 177.65, QED 0.29
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2
InChIKey: CLMFOKCFOQCBFM-MDETZSQFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.52, ALogP 0.28, HBA 11, HBD 4, PSA 165.12, QED 0.32
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-IBGZPJMESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChIKey: IJRBORPEVKCEQD-JMQWOFAPSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.67, ALogP 2.1, HBA 7, HBD 6, PSA 138.45, QED 0.34
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: YYFOFDHQVIODOQ-UHFFFAOYSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c(cc1O)-c1cc3ccc(O)c(OC)c3c[n+]1CC2
InChIKey: BENXORZPKXUGMY-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-INIZCTEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3c(c2Br)CC(C(=O)O)N3)ccc1O
InChIKey: WWULLZPJLUHINM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.15, ALogP 5.25, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc3[nH]c(C(=O)O)cc(=O)c3c2Cl)ccc1O
InChIKey: REFNRSMJTOAWKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of thyroid hormone receptor beta
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.24, ALogP 5.15, HBA 4, HBD 3, PSA 99.62, QED 0.55
Compound (SMILES): O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3C(F)(F)F)c2)c(Cl)c1
InChIKey: HLQWEKCWYZMMLL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 457.23, ALogP 6.8, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(C(F)(F)F)cc3)c2)c(Br)c1
InChIKey: LDAQJAHGYVAIQJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of thyroid hormone receptor alpha
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 560.16, ALogP 6.95, HBA 3, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): Cc1cc2[nH]c(C(=O)O)cc(=O)c2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NCPFGULZSPSFGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.4, ALogP 4.46, HBA 4, HBD 3, PSA 99.62, QED 0.63
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1
InChIKey: XCUQHJJAOKKHJS-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 564.66, ALogP 5.19, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccccc1
InChIKey: WWJADSQJTLFWMU-JFGZAKSSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.54, ALogP 3.6, HBA 4, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccccc1-c1ccccc1
InChIKey: RXXRCOPYYHNIIS-BNGNXUGRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 550.64, ALogP 5.27, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.51, ALogP 3.66, HBA 7, HBD 3, PSA 129.81, QED 0.38
Compound (SMILES): Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-ZDUSSCGKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1cccc(-c2ccccc2)c1
InChIKey: LGYCFRCRBVRZAL-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 550.64, ALogP 5.27, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: ZLGUIWQSSKLPPX-ZBAATNBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.64, ALogP 5.27, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1cccc(CCc2ccccc2)c1
InChIKey: LQTXZPNLURATTD-ZGVDRVBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 578.69, ALogP 5.39, HBA 4, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(CC(C)C)cc1
InChIKey: AFWCNNHUVOTFBX-ZCJYOONXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 530.65, ALogP 4.8, HBA 4, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(CC2CCCCC2)cc1
InChIKey: VVOMUIBXQQMBGG-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.71, ALogP 5.72, HBA 4, HBD 3, PSA 104.73, QED 0.25
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: WEBRQLWRKXSWJD-SNSSHHSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 614.7, ALogP 4.43, HBA 6, HBD 3, PSA 138.87, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Oc2ccccc2)cc1
InChIKey: PUGFRSOVVAORPJ-SNSSHHSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 566.64, ALogP 5.39, HBA 5, HBD 3, PSA 113.96, QED 0.23
Compound (SMILES): C[C@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-JTQLQIEISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.33, ALogP 2.16, HBA 3, HBD 2, PSA 73.1, QED 0.36