lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
InChIKey: LVQHGMXOYRNRQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitive binding studies (see above) were carried out using the FAM labeled fluorescent probe Cpd. No. 350 to determine binding affinities of representative compounds to both BD1 and BD2 of BRD2, BRD3, and BRD4 proteins. Equilibrium dissociation constants (Id) values of Cpd. No. 350 to these six proteins were determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Serial dilutions of testing protein were mixed with Cpd. No. 350 to a final volume of 200 μl in the assay buffer. In order to achieve large dynamic rages, particularly for BD1 bromodomains, 100 mM phosphate buffer (pH=6.5, 0.01% Triton X-100 (Sigma, 282103) being added right before assays) was used as the assay buffer. Final Cpd. No. 350 concentration was 1.5 nM for all proteins. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, round-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd values of Cpd. No. 350, which were calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), are 2.0, 2.2, 6.5, 0.6, 5.5, and 3.0 nM to BRD2 BD1 and 2, BRD3 BD1 and 2, and BDR4 BD1 and 2, respectively.
Measurement: Ki = 5029 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.81, ALogP 4.4, HBA 4, HBD 1, PSA 55.73, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)noc3C)c12
InChIKey: ZBKQIKDKLUJFMK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.43, ALogP 5.27, HBA 6, HBD 1, PSA 89.97, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)n[nH]c3C)c12
InChIKey: VVRZMYLMDPVHTL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 387.44, ALogP 5, HBA 5, HBD 2, PSA 92.62, QED 0.45
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn[nH]c3)c12
InChIKey: XJIIOIPLGWEZJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: FP Competitive Binding Assay (BRD-1F): The FAM labeled fluorescent probe (BRD-1F) was synthesized based on a known small-molecule BET bromodomain inhibitor. Kd values of BRD-1F to these three proteins were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Corning 384 well flat bottom black plates (Corning Life Science). Serial dilutions of testing protein were mixed with BRD-1F to a final volume of 80 μl in the assay buffer (100 mM potassium phosphate, pH 7.5, 100 μg/ml bovine γ-globulin, 0.02% sodium azide, Invitrogen, with 0.01% Triton X-100 and 2.5% Ethylene Glycol). Final BRD-1F concentration was 5 nM. Plates were incubated at room temperature for 1-2 hours with gentle shaking to assure equilibrium. The polarization values in millipolarization units (mP) were measured at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Equilibrium dissociation constants (Kd) were then calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 5.0 software (Graphpad Software, San Diego, Calif.).
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(C)c3C)c12
InChIKey: SDJOVLUEILKTJF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.47, ALogP 5.01, HBA 6, HBD 1, PSA 81.76, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C)nn(-c4ccccc4)c3C)c12
InChIKey: KBURYWYOIOYLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.54, ALogP 6.47, HBA 6, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): CCc1n[nH]c(CC)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: XOEVAYXDSJABMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.5, ALogP 5.51, HBA 5, HBD 2, PSA 92.62, QED 0.39
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
InChIKey: WHDUHJYPRJXLGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): CCc1[nH]nc(-c2ccccc2)c1-c1nccc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: HSYFXAZMBHUTJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 463.54, ALogP 6.62, HBA 5, HBD 2, PSA 92.62, QED 0.3
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2nc(-c3ccccn3)no2)C(=O)N1
InChIKey: VEVDSJNRSJPWSK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.4, ALogP 1.55, HBA 7, HBD 2, PSA 130.32, QED 0.63
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
InChIKey: OWLIGWULYLQYLA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.42, ALogP 2.25, HBA 5, HBD 2, PSA 96.33, QED 0.7
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1
InChIKey: HHQJCXWKFODTFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.27, ALogP 3.41, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1
InChIKey: RWQZTEJSVHLLQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.27, ALogP 2.87, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: DITDXEHAIUQRTK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.82, ALogP 2.76, HBA 3, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: FTVNKVXRXIRGTC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant C-terminal His-tagged full length human HDAC2 expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O
InChIKey: YFRJWFALOKTWJY-PKDNWHCCSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length PARP10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.53, ALogP 0.6, HBA 7, HBD 4, PSA 177, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)c1ccccc1N1CCC(=O)NC1=O)CC2=O
InChIKey: KRLQJSZEXYIYPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.51, ALogP 1.75, HBA 6, HBD 3, PSA 133.91, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O
InChIKey: VRIIEPKACOZIMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.54, ALogP 2.19, HBA 6, HBD 1, PSA 116.33, QED 0.67
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human full length DNMT3A expressed in Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: BXNMZRPTQFVRFA-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: WS-12 ((2S,5R)-2-isopropyl-N-(4-methoxyphenyl)-5-methylcyclohexanecarboximide) agonist activation
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.46, ALogP 5.48, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IHWMYZQUTPMTII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 511.54, ALogP 4.9, HBA 8, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1F
InChIKey: OGUIPHCQISNMKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.95, ALogP 5.55, HBA 7, HBD 1, PSA 97.73, QED 0.31
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: IGWALEJLEGJGGB-AHRSYUTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.54, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: OZSUEZWETKBTTF-UHOSZYNNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.51, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BCRSYZQXPRWUJQ-UIFIKXQLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 455.57, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: LTPHLHYPANVLHW-AHRSYUTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.54, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BYSRJIZIRWFBII-QIJUGHKUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.59, ALogP 4.87, HBA 3, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CCc2ccccc2)C1
InChIKey: AQTIPNCIMOFYSH-SDUSCBPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.61, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COc2ccccc2)C1
InChIKey: BYUCUQIVOVVIPO-FJIJXJHWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.58, ALogP 4.51, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NCC)C1=O
InChIKey: NIGNHDUWKZDZLS-YKBLPDKLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current at holding potential of 80 mV to +20 mV by whole cell patch clamp assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 553.67, ALogP 4.86, HBA 4, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: NUJWKQSEJDYCDB-GNRVTEMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current at holding potential of 80 mV to +20 mV by whole cell patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.6, ALogP 5.34, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: PWDBREUBRYUEGC-BTJKTKAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.46, ALogP 1.68, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: HUXCMOSLMQJMGG-IJXJEDSYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1772.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CZAFJQFHVPEMKH-LXMWGWPASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1832.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2)[C@@H](C)O
InChIKey: SJAAJSMNJLZUJU-KSROMGJUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1834.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MTKQTEXYJKPBQD-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 977.14, ALogP -1.22, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VOZOJZLWKUURJE-DYRRNQNHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CUCIWQUVTBPPBH-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCWLVPXLYJOXFN-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FNNIXVXBPJLPNQ-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WMSRBVZRMJAEOB-VTXVSAOZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 920.09, ALogP -0.47, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@@H]1NC(=O)C(CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-KVDLRQQCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IDMQXEOIBQUTEE-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DOFWVHHZMVXZDY-JMUIZCTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 977.18, ALogP -0.36, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GECURXWEFHHWFQ-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 991.21, ALogP 0.03, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KEMPMTFFIIKEBA-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1033.25
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: QIXJWOHDYOZJQE-JKEDSJIGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK293 cells cotransfected with eYFP fusion protein after 2 hrs by competitive receptor binding assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 2886.46
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: CIWUKKQOWZYTKU-YUQUQSSBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK293 cells cotransfected with eYFP fusion protein after 2 hrs by competitive receptor binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 2928.54
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NAITVKNZDVDBSV-DFJVIGTOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK293 cells cotransfected with eYFP fusion protein after 2 hrs by competitive receptor binding assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2857.41
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: KDBNIHDNBCRMOL-CAPRCHIVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y Y2 receptor expressed in HEK293 cells cotransfected with eYFP fusion protein after 2 hrs by competitive receptor binding assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 2985.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC(Cl)c1ccccc1
InChIKey: VMTZCKPMAFGPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of [gamma33P]ATP as substrate in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.27, ALogP 4.71, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C1CC1
InChIKey: FAALBEAEXAFDGY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 5.49, HBA 6, HBD 0, PSA 49.05, QED 0.41
Compound (SMILES): CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
InChIKey: TUQZDIZIVRTIGP-JGHKVMFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 388.47, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(Cl)ccc3[nH]2)C1=O
InChIKey: ZTCZDQPROVYAKT-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.9, ALogP 5.53, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(C(F)(F)F)ccc3[nH]2)C1=O
InChIKey: SAHIAXKCYNHCNR-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.45, ALogP 5.9, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(NS(C)(=O)=O)ccc3[nH]2)C1=O
InChIKey: DOOQQDHMKLPEPW-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cc[nH]n4)ccc3[nH]2)C1=O
InChIKey: GUBRAVHQGKLPME-JYRCXFKTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): Cc1nocc1-c1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: XSOMCGRRWBDXDY-LDLUVENISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 510.53, ALogP 5.84, HBA 6, HBD 1, PSA 101.32, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(N4CCOCC4)ccc3[nH]2)C1=O
InChIKey: IRAXFIAWXJVVGU-SONOPUAISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 514.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.76, QED 0.4
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cccnc4)ccc3[nH]2)C1=O
InChIKey: QZHFQEFAPKPMGA-HZAQMHFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(NS(C)(=O)=O)cccc3[nH]2)C1=O
InChIKey: KUPHFXYMPCLWSV-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human estrogen receptor alpha expressed in CHOK1 cells assessed as inhibition of beta-estradiol-induced protein interaction with steroid receptor co-activator peptide after overnight incubation by beta-galactosidase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293T cells by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of rat (alpha4)2(beta2)3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of 100 uM ACh-induced current by two electrode-electrophysiology method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIKey: CCFYJFIRLYYRLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.52, ALogP 4.11, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N1
InChIKey: ARPMOQQOTWEYPJ-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: RJZXRAGFTZLOMH-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: GCHJSPHMXAERLA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2F)NC1=O
InChIKey: KHTWCFUYZMYKIU-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIKey: KSHPZZJWHIWTSE-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells co-expressing Galphaq66Di5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LNAXFXDAZYIVOU-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JMEAERPFLWHOHL-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IPDATJKZKSJYTA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells co-expressing C-terminally modified GGalphaqi5 assessed as stimulation of calcium release by Fluo-4 AM dye-based fluorescence assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1
InChIKey: NBMJTOOHXJGJNZ-RJOTYRNVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase (unknown origin)
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 663.53, ALogP 2.94, HBA 10, HBD 4, PSA 178.02, QED 0.18
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: XTAFGJNJWKVLFD-HZMBPMFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.37, ALogP 2.36, HBA 5, HBD 1, PSA 77.04, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: BKDQILJETGHUPY-KSSFIOAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.41, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): C#CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: WTNNMLDACNCSLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.28, ALogP 1.47, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C#CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: LVHAYRSOCMMKEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.3, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C=CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: BRKWQBQNZRMYKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 244.29, ALogP 2.02, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): C=CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: JXBBKUQHMIWSST-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 258.32, ALogP 2.41, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3nc(C)no3)c2c1
InChIKey: GMAGWXCHEKSNFJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(C)o3)c2c1
InChIKey: JKHSLYJLXZHECY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnc(C)o3)c2c1
InChIKey: ZGFUHVGCOVQFNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnco3)c2c1
InChIKey: CCWOIVFWOGTGCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 243.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
InChIKey: RRCYFTXMWOJGMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 259.26, ALogP 1.64, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LDWBULFGVRAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.87, ALogP 3.99, HBA 6, HBD 3, PSA 98.41, QED 0.46
Compound (SMILES): CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LXAVLHJMLKIDME-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 408.9, ALogP 4.38, HBA 6, HBD 3, PSA 98.41, QED 0.42
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: GOPDRFODUBCWMB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: ZTXPZKBYVPEULR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.4, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1
InChIKey: IVWXFGRLNHCKNV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.48, ALogP 3.5, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3Cl)=C(O)C2)c1Cl
InChIKey: KKKOWTODHYRNJG-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 473.81, ALogP 7.15, HBA 5, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1
InChIKey: CPBKQXAPPGSTPJ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase 2 (unknown origin)
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 487.83, ALogP 7.45, HBA 5, HBD 1, PSA 55.76, QED 0.46