lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PMPFWBXHTVEXOT-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1
InChIKey: CUVJQUWHBWGZAD-IKGOIYPNSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.01, ALogP 5.35, HBA 5, HBD 0, PSA 36.28, QED 0.58
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIKey: MECSGQYFCOTPKC-ZFGDHOEWSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.02, ALogP 6.23, HBA 5, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGDLNMCFJZEUHA-ATTGEPADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 282.26, ALogP -2.4, HBA 10, HBD 5, PSA 165.56, QED 0.4
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ISWTXTWJONWIEN-KQYNXXCUSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BDWHZZCGMJGHSE-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: REONINZMBRBGNG-LESCRADOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cc(F)cc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZTFCMWIQQFMYBA-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHYMUZUWIZNWJI-DAYGRLMNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VWNKXXAPMLZFHW-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): Cl.Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: SUICCSIONKTLRB-HLUKFBSCSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.89, ALogP 4.07, HBA 6, HBD 1, PSA 65.74, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TUZQURVIVXHNQP-WDGPPKDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.61, ALogP 4.4, HBA 6, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VBJKVZXRYLCYGQ-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.28, ALogP 0.94, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZPAVHMFARWZWPX-NVQRDWNXSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to Grp78 by isothermal titration calorimetric analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 5, PSA 164.46, QED 0.3
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PYKXLSJPWBEPRX-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IYGJDXOZUZRYTE-JQHSSLGASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.48, ALogP 2.83, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZGQKJMNPBMEVCC-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIKey: ZWAWLCPTWISOOC-HLUKFBSCSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.79, ALogP 5.12, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-SDGNKGAVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay
Measurement: Ki < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HAJMAVJUBNXKDC-DAYGRLMNSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.37, ALogP 3.24, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: ABIMHEGUHGJRNG-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.53, ALogP 1.95, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CVMNWTRSQUBGFS-NXOAAHMSSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.46, ALogP 1.27, HBA 5, HBD 2, PSA 98.12, QED 0.73
Compound (SMILES): Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAGGCSSAKUAKQZ-AJNGGQMLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 1.64, HBA 6, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-OKZBNKHCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: UDWBQIHNKUPTLA-OHIDFYLOSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.9, ALogP 4.23, HBA 6, HBD 0, PSA 69.3, QED 0.54
Compound (SMILES): CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: PXJCYQITNKBFPY-MCJVGQIASA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of CYP3A1/CYP3A2-catalyzed erythromycin N-demethylase activity in dexamethasone-treated Sprague-Dawley rat liver microsomes by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.89, ALogP 3.64, HBA 5, HBD 0, PSA 36.28, QED 0.76
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O
InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 168.15, ALogP 1.01, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CC(=O)c1c(O)cccc1O
InChIKey: YPTJKHVBDCRKNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK assessed as reduction in IL8 secretion by cell based assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 609.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1
InChIKey: BWCQGMDWAWERIV-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.42, ALogP 2.85, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: WDBMBYAFMOKUJU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.45, ALogP 3.24, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: YUIXRLAQGAYMLE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.32, ALogP 4.92, HBA 4, HBD 3, PSA 98.18, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1
InChIKey: ZZZQXCUPAJFVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 281.33, ALogP 4.14, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): CC12CC(C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12
InChIKey: RKZJWUOBFCJJTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 360.48, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1
InChIKey: IOBZROVFXAOQQI-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.47, ALogP 3.58, HBA 5, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: WJTKHEJZIPMAKN-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.44, ALogP 3.7, HBA 5, HBD 4, PSA 131.11, QED 0.36
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIKey: DRDSZZCLAHXSAE-BQIDRLATSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells after 30 hrs by GLI-responsive bright glo luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.95, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-WIXQSORDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from estrogen receptor alpha by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CC12CC(C)(C(=O)Nc3nncs3)C(c3ccccc31)c1ccccc12
InChIKey: ICFLHQGITDWVMH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-NFOQDIRWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): C[C@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIKey: KNTPSJWEFWVLCP-QUENFVSXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR ligand binding domain expressed in human NP1 cells assessed as glucocorticoid response element transactivation by GAL4 luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 4.45, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Clc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: OILIYWFQRJOPAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 2235.61 nM (pChEMBL 5.650000095367432)
Descriptors: MW 228.68, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: TVNHSLVVOOKWHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(/C=C/C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: LPKOEWTZGVUEJF-BQYQJAHWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKC beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.5, ALogP 3.3, HBA 9, HBD 4, PSA 153.1, QED 0.25
Compound (SMILES): COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
InChIKey: SRJYZPCBWDVSGO-NHCUHLMSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 790.77, ALogP 6.98, HBA 14, HBD 3, PSA 193.58, QED 0.05
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1
InChIKey: BPFTXGAARBAJDP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.41, ALogP 3.91, HBA 5, HBD 4, PSA 131.11, QED 0.39
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: NOERNAQPKCFUKL-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 470.46, ALogP 3.74, HBA 5, HBD 4, PSA 131.11, QED 0.33
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIKey: JMJSTGZRLYHCCI-CABCVRRESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.48, ALogP 1.67, HBA 10, HBD 4, PSA 154.71, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Nc2nccc(-c3nccs3)n2)c1
InChIKey: WPPTYGSKZRVJSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: TXFZSDIRXYGOOU-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.49, ALogP 4.13, HBA 5, HBD 4, PSA 131.11, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: XGFCNYXSOCFJIR-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 498.52, ALogP 4.52, HBA 5, HBD 4, PSA 131.11, QED 0.21
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: YWXALJUJDPVVHS-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.5, ALogP 4.65, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1
InChIKey: KVYQKSXTMZHEPB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.47, ALogP 4.61, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1
InChIKey: ITMOBXZLVLXOOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 394.42, ALogP 4.51, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): OCCCOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: UNGHXZVJQQABCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.39, ALogP 4.12, HBA 7, HBD 2, PSA 80.16, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
InChIKey: VBXCDJBVXOKGRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1
InChIKey: GTROXDSLWCVOIS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.46, ALogP 3.76, HBA 5, HBD 4, PSA 130.69, QED 0.26
Compound (SMILES): C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCCc3ccccc3)cc2)c[nH]1
InChIKey: MJFHVHNIHASYLI-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.48, ALogP 4.15, HBA 5, HBD 4, PSA 130.69, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.91, ALogP 4.14, HBA 5, HBD 3, PSA 107.41, QED 0.39
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)c1
InChIKey: QIYHYLDEYCTUSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 340.45, ALogP 3.8, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: FQNFLNSVHWCZML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.31, ALogP 1.71, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1
InChIKey: IUVDZGOUQXJDQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 296.4, ALogP 4.27, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: XYBBIVJFBMLOCH-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MJIOKZJYJYOUKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by microplate-based direct fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.58, ALogP 5.14, HBA 3, HBD 0, PSA 26.79, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
InChIKey: MPXQJBIEYPHEBG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 5.37, HBA 8, HBD 2, PSA 89.39, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
InChIKey: CBIHKNQEUSGCEN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: JMAGQLOPVXHYBU-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.71, HBA 8, HBD 2, PSA 81.19, QED 0.35
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: SAMQZLCXVPNZIG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(F)c3)cccc21
InChIKey: KRIJDZSSADICAX-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of radioligand from EP4 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.91, ALogP 5.7, HBA 5, HBD 1, PSA 77.4, QED 0.19
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC
InChIKey: YDFSDWFVXLJPNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.47, ALogP 4.91, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 by fluorimetric assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: KDXAPWKBYAQWBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: PBSCJZOXINETHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: FDWLCVMFPBEXMW-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 receptor
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.6, ALogP 4.4, HBA 6, HBD 0, PSA 65.71, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant full length MET using poly (Glu,Tyr) as substrate by AlphaScreen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by microplate-based direct fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: YAIYSBKFCCWZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human sst4 receptor
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 497.6, ALogP 4.52, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: QVLIPUSWOSVZPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.54, ALogP 5.6, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: OXHRJHPEGGXCMA-BJMVGYQFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of radioligand from IP receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: WQAXFHPJVWAUCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.47, ALogP 5.06, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: CRNLOOZHRPDURJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ZTZMPGXGBYJJJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCN)O1
InChIKey: FOEJRTWJHDIANT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK cells
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes in the presence of 20uM ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: LCOWZPIPSUYVOG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIKey: RRTMMOJLZVSKHN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 287.28, ALogP 3.25, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for kappa opioid receptor mediated agonistic effect in electrically stimulated guinea-pig ileum
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): CNCCC1CCC(CCc2cc(F)ccc2OC)O1
InChIKey: NTTIJAHCUAQKMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 281.37, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: SCTJKHUUZLXJIP-RUZDIDTESA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07