lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1CCC(=CC#N)CC1
InChIKey: FMKZTRTUGPXJFV-LCYFTJDESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding Affinity was tested for its ability to displace the radioligand [3H]-SCH- 23390 from High Affinity Site of Bovine dopamine receptor D1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.36, ALogP 3.5, HBA 2, HBD 0, PSA 27.03, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCC(=C(C#N)C#N)CC1
InChIKey: FGVSZVRUGNMGKP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding Affinity was tested on High Affinity Site of Bovine dopamine receptor D1. Tested for ability to displace the radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.37, ALogP 3.39, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GRCXYAMUGBVXNL-ZCKMNMIQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1566.93
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: ZKABMENGQLCEDM-HHYGOIQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1581.94
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BFC
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BFC
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of Mu opioid receptor of mouse vas deferens
Measurement: IC50 = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-YTFADBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of Mu opioid receptor of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: OLUSLTRDXUCJBO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity against RAR gamma in transcriptional activation assay with 3.2 nM TTNPB
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.58, ALogP 7.83, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: UXOKQJFJAHWGFK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity against RAR gamma in transcriptional activation assay with 3.2 nM TTNPB
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.51, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UDMCMALCRGIISA-ZCFIWIBFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonistic activity against hMR in co-transfected CV-1 cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MZHLINRYBSMUHH-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 365.47, ALogP 5.13, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonistic activity at Prostanoid DP receptor in human was determined
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BFC
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C(=NC1CCCCC1)=NC1CCCCC1
InChIKey: QOSSAOTZNIDXMA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.33, ALogP 3.83, HBA 2, HBD 0, PSA 24.72, QED 0.61
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: BGPOQKXCTILWFE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor(IR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: VCOHBTMCODPNLQ-FCDQGJHFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 351.45, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(=O)O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UYDVNKJJPDMLSG-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 423.51, ALogP 4.9, HBA 4, HBD 2, PSA 96.19, QED 0.51
Compound (SMILES): CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GLIFUSMUFJYVMG-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: FCWJGEDDKBUMAI-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.55, ALogP 6.22, HBA 3, HBD 1, PSA 58.89, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: FBJUMKRFTWRRAE-LYBHJNIJSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.34, ALogP 5.72, HBA 3, HBD 2, PSA 69.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-WEMUOSSPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): CN(C)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RMBTVBFZJFUISC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor(IR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 of guinea pig ileum
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of Opioid receptor mu 1 of guinea pig ileum
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: VGAAIQMKJKFJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity against RAR gamma in transcriptional activation assay with 3.2 nM TTNPB
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.57, ALogP 7.69, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 3561.17
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: YBILVERDTDFGJX-VJFLRZMESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.58, ALogP -1.55, HBA 7, HBD 9, PSA 231.77, QED 0.1
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonistic activity at Prostanoid DP receptor in human was determined
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonistic activity at Prostanoid DP receptor in human was determined
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: IELZYFLWRMEIIC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity against RAR gamma in transcriptional activation assay with 3.2 nM TTNPB
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.54, ALogP 7.63, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: HFYASNDAIXLFTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonistic activity against RAR gamma in transcriptional activation assay with 3.2 nM TTNPB
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): CCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RNIMVALSZBLGMI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor(IR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.37, ALogP 3.65, HBA 7, HBD 3, PSA 86.2, QED 0.46
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OTHOZFHNKHDIEE-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.54, ALogP 4.77, HBA 4, HBD 2, PSA 84.91, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: HGVSFMBUAPNIPY-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.51, ALogP 5.33, HBA 4, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YTLIDOPETXYPLT-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.58, ALogP 6.47, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): C=CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: JSTBHIXANIUGGJ-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.54, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
InChIKey: NNBHDRDMPNNEKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by alphascreen assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonistic activity at Prostanoid DP receptor in human was determined
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on high Affinity Site of Bovine Dopamine D2 Receptor. Tested for ability to displace the radioligand [3H]-Spiperone
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on high Affinity Site of Bovine Dopamine D2 Receptor. Tested for ability to displace the radioligand [3H]-Spiperone
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: QSIQDAIODXAVEF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity on human somatostatin receptor 5
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.66, ALogP 5.23, HBA 6, HBD 2, PSA 85.31, QED 0.38
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-QPLCGJKRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: VJWZUOKQCXSJRH-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.14, ALogP 3.49, HBA 5, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate measured after 30 mins by fluorimetry assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Activity of human HDAC8
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIKey: YZMDGUHXAPIFCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BQ
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.53, ALogP 4.81, HBA 6, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIKey: RGDXKPQBVYZPLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BQ
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.95, HBA 6, HBD 1, PSA 71.01, QED 0.47
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain opioid receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonistic activity at Prostanoid IP receptor in human was determined
Measurement: Ki > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-alpha
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 (Cytochrome P450) 3A4 with fluorogenic substrate BQ
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of Mu opioid receptor of mouse vas deferens
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of Mu opioid receptor of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3561.17
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonistic activity at Prostanoid IP receptor in human was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonistic activity at Prostanoid IP receptor in human was determined
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonistic activity at Prostanoid IP receptor in human was determined
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on high Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]pramipexole at the binding site.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding Affinity was tested on high Affinity Site of Bovine dopamine receptor D2. Tested for ability to displace the radioligand [3H]pramipexole
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIKey: GKIRPKYJQBWNGO-QPLCGJKRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 37860 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate class 2a measured after 45 mins by fluorimetry assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccnc1)NO
InChIKey: PTJGLFIIZFVFJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 19.96 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.31, ALogP 1.87, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-beta
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity at Thromboxane A2 receptor in human was determined
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-beta
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of f [125I]ABA to human A3 adenosine receptor derived from CHO cell membrane assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3561.17
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity at Thromboxane A2 receptor in human was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity at Thromboxane A2 receptor in human was determined
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity at Thromboxane A2 receptor in human was determined
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D2L
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Affinity was tested on low Affinity Site of Dopamine receptor D2L
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-LEJRBOCMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate measured after 60 mins by fluorimetry assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activity was evaluated in CV-1 cells transfected with expression vector for Retinoic acid receptor RXR-gamma
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67