lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-UEZBDDGYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2780 nM (pChEMBL 5.556000232696533)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2891 nM (pChEMBL 5.539000034332275)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-XRNKAMNCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar 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 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 17-alpha hydroxylase activity
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1 17,20 lyase activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.56, ALogP 5.97, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: BBLGCDSLCDDALX-LKGBESRRSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P25708
Assay: Inhibition of NADH-ubiquinone oxidoreductase assessed as NADH oxidase activity in bovine heart submitochondrial particles
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.57, ALogP 5.46, HBA 5, HBD 2, PSA 71.81, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br
InChIKey: SVJQCVOKYJWUBC-OWOJBTEDSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.75, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human integrin alpha5beta1 receptor mediated K562 cell adhesion to vitronectin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br
InChIKey: SVJQCVOKYJWUBC-OWOJBTEDSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.75, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human integrin alpha-5-beta-1 receptor mediated WM115 cell adhesion to vitronectin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor low affinity state by solid phase assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor low affinity state by solid phase assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor low affinity state by solid phase assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor low affinity state by solid phase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SYMZTHSEBKAOLU-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN=C(N)N)CC2)c1
InChIKey: NPESCRHIOZPAOX-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 599.76, ALogP 0.44, HBA 7, HBD 7, PSA 235.87, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: YWFZFITXRIAXKW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 77.29, QED 0.76
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN)CC2)c(C(C)C)c1
InChIKey: TUMAXVUNGVRGFA-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 626.87, ALogP 3.54, HBA 6, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: VICVHWDAOZFSIP-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 668.91, ALogP 2.86, HBA 6, HBD 6, PSA 209.85, QED 0.1
Compound (SMILES): Nc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-DNQXCXABSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: QEKAGWDUKXATPZ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.49, ALogP 3.52, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-ZEQRLZLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: LYGPQBMQOCCMSG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOCn1ccc(=O)[nH]c1=O
InChIKey: STXDHUSBXJTEGB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.43
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43