lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCC(NC(=O)c2cn(-c3ccccc3)cn2)C1
InChIKey: MPKZLRHBQCYRIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 1, PSA 73.95, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OXWBLBDJUUJFFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 489.54, ALogP 5.2, HBA 6, HBD 2, PSA 71.39, QED 0.5
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccc3)cnn2)C1
InChIKey: XTVTYNXGIGVUBK-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.33, ALogP 1.43, HBA 5, HBD 1, PSA 81.91, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCc2ccc(cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: SNHVKJOFVXLQIY-MRQSDTCISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1828.99
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1
InChIKey: SVOIKZFEFRTKGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 383.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 563.54
Compound (SMILES): Cc1cc(OCC2COC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: RHBILYSFSMYTJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.32, ALogP 2.2, HBA 5, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: ZFUNMZVZUXHIRA-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 562.05, ALogP 5.04, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: GPMWXTJKDKHQSD-YLJYHZDGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer after 30 mins by scintillation counting method
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 389.46, ALogP 1.73, HBA 3, HBD 5, PSA 129.79, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(Cc3ccccc3)n2)cc1
InChIKey: JYFRLJJRNOJNLR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.33, ALogP 1.43, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JOUMFIHFVFJARJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.84, ALogP 6.3, HBA 7, HBD 4, PSA 142.31, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(Sc1cn[nH]c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: HGZOAMRHNAMJEH-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 444.46, ALogP -1.88, HBA 13, HBD 5, PSA 217.38, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2
InChIKey: UQWVSJMUZHWGMW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 465.59, ALogP 5.42, HBA 6, HBD 0, PSA 61.14, QED 0.29
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC3CCC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: GNTKSDILQOPHGZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 457.53, ALogP 3.67, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)N1CCOCC1c1ccccc1
InChIKey: JDDUFHVLPBBPIX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.63, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCOCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: KRZUZBMMRVVZET-FPTDNZKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.91, ALogP 3.78, HBA 7, HBD 0, PSA 65.3, QED 0.55
Compound (SMILES): O=C(O)c1cc(O)c(C(=O)O)cc1O
InChIKey: OYFRNYNHAZOYNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.13, ALogP 0.49, HBA 4, HBD 4, PSA 115.06, QED 0.51
Compound (SMILES): CNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: VOILDFZXZBSUTR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.64, ALogP 1.74, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CC(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JDMAQIORUXZAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 265.32, ALogP 2.91, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: YROLCTGOACBMNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 237.27, ALogP 2.13, HBA 5, HBD 1, PSA 63.59, QED 0.74
Compound (SMILES): CC1(NC(=O)NS(=O)(=O)c2ccccc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KGGMUXAFODMWHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 654.56, ALogP 5.98, HBA 8, HBD 2, PSA 122.11, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Oc2nc3ccc(F)cc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: MQWOXUBEHYMLGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 442.46, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): CNC(=O)c1cccc2c(C)c(C(=O)Nc3ccc4ccccc4n3)sc12
InChIKey: MMFMKUBVSKCCNK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.45, ALogP 4.37, HBA 4, HBD 2, PSA 71.09, QED 0.56
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)CC2)CC1
InChIKey: OOQXFUAGTTVNNH-RZDIXWSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 470.52, ALogP 4.92, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CCc1ccc2nc(N3CCC(NCC(C)C)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: JTFHVEYAVQAEGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.54, ALogP 4.37, HBA 6, HBD 1, PSA 67.08, QED 0.67
Compound (SMILES): COc1ccc(N(Cc2ccncc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: XVANSBUBVOBNRY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.49, ALogP 3.41, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3cccc4occ(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: QTFYDSKRKOARIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 546.6, ALogP 8.01, HBA 5, HBD 1, PSA 73.47, QED 0.23
Compound (SMILES): c1ccc2cc(-c3noc(C4CCNCC4)n3)ccc2c1
InChIKey: PPCNFLPYHQIYHP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.34, ALogP 3.36, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COCCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1
InChIKey: BFKOJILIFLJOJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 326.36, ALogP 1.53, HBA 7, HBD 1, PSA 101, QED 0.77
Compound (SMILES): N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)N1CCCCC1
InChIKey: RJHXVSJWHHQHNK-VCXFDYNHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.35, ALogP 2.89, HBA 4, HBD 0, PSA 62.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1OCCF)CC2O
InChIKey: WWKADDBSBIUKOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.5, ALogP 3.96, HBA 4, HBD 1, PSA 41.93, QED 0.66
Compound (SMILES): O=C(CC1CCOCC1)Nc1ccc2c(c1)C(N1CC3CCC(C1)N3C(=O)C1CCCC1)CC2
InChIKey: UOLKCAGCARVCNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 465.64, ALogP 4.29, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CCNC(=O)Cc1nn(Cc2nc(-c3ccc(C)cc3)cs2)c(=O)c2ccccc12
InChIKey: FCPKOCUPLGSOCH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.52, ALogP 3.56, HBA 6, HBD 1, PSA 76.88, QED 0.52
Compound (SMILES): [N-]=[N+]=N[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MCMLNAPQDOZTMY-HDJSIYSDSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 319.36, ALogP 5.28, HBA 3, HBD 0, PSA 78.97, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LETHZDPMTRXNPU-ILSPJXIESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1559.71
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: JEVYORSRKLRZOR-HYSOKAOLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1595.85
Compound (SMILES): Cn1cc(CCNCc2ccc(-c3ccccc3)o2)c2ccccc21
InChIKey: JDNZSQOTBLNQCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.43, ALogP 4.77, HBA 3, HBD 1, PSA 30.1, QED 0.52
Compound (SMILES): COc1cc(CNc2cccc(C(=N)N)c2)ccc1OCc1ccccc1
InChIKey: DDIOQNBIOKWHRB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.45, ALogP 4.17, HBA 4, HBD 3, PSA 80.36, QED 0.42
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCNS(C)(=O)=O)cc1
InChIKey: ZWRCRQVQVRFDOL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.65, ALogP 4.4, HBA 6, HBD 1, PSA 90.29, QED 0.4
Compound (SMILES): COc1ccc2c(c1Cc1ccccc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: IALZIFIKWRPKFV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as reduction of rise in intracellular Ca2+ concentration after 60 to 80 mins by Fluo4 cell-based fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.41, ALogP 1.68, HBA 6, HBD 1, PSA 73.46, QED 0.73
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: FHIDYUVEUBDRGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.54, ALogP 5.49, HBA 5, HBD 1, PSA 63.59, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: NEZJDVYDSZTRFS-YBXAARCKSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecA incubated for 4 to 6 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 256.25, ALogP -1.13, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): COC(=O)c1sc2nc(C)ccc2c1N
InChIKey: HMMFNSAWWIYSJL-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.27, ALogP 1.97, HBA 5, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1)NO
InChIKey: WKXRTWVTIBQBTG-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.4, ALogP 3.85, HBA 4, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): C=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIKey: VWGHDJKYTHUPAS-LJQANCHMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.99, ALogP 6.46, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccn5)cc4)CC3)cc2)O1
InChIKey: GSBOYBYJCZLGGK-LHXZUMEBSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): CNc1cc(N2CCCc3ccccc32)nc(N)n1
InChIKey: BMYAPQYNBWMUBP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 255.32, ALogP 2.18, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): S=C(Nc1cccnc1)NC1CCN(c2cc(OCc3ccccc3)ccn2)CC1
InChIKey: WTVRYYJZOFFDOB-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.55, ALogP 4.01, HBA 5, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)on2)C1
InChIKey: GASOLBZQLHSNGV-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.32, ALogP 3.58, HBA 5, HBD 1, PSA 82.16, QED 0.65
Compound (SMILES): COCC1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: IJSVCZYHNLULOH-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.9, ALogP 0.49, HBA 6, HBD 2, PSA 125.12, QED 0.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JLBKOTXUOFOXTK-VJSPYQHWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 850.03, ALogP -1.75, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COc1ccc2oc(-c3csc4ccccc34)c(O)c(=O)c2c1
InChIKey: IBVHEVAIGMKFLS-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin by fluorescence based assay
Measurement: Kd > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 324.36, ALogP 4.39, HBA 5, HBD 1, PSA 59.67, QED 0.59
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O
InChIKey: PJBUFTGEHWYEER-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.91, ALogP 3.9, HBA 7, HBD 2, PSA 112.8, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: IYBQWTNWWLAKNU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.94, ALogP 6.22, HBA 5, HBD 2, PSA 83.47, QED 0.23
Compound (SMILES): Cc1cc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2F)ccc1Br
InChIKey: CYIYHDKSJPUTCB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 451.32, ALogP 4.24, HBA 5, HBD 0, PSA 61.19, QED 0.55
Compound (SMILES): CO/N=C(\COc1ccc(CNc2ccc(OCC(=O)O)c(F)c2)cc1)c1ccccc1
InChIKey: YZYWGJNLGRWJND-HPNDGRJYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 397.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.46, ALogP 4.33, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccccn3)n2)cc1
InChIKey: NBGVKIBWTSHSIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: NYUYMWSJEWWYFW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 99200 nM (pChEMBL 4.002999782562256)
Descriptors: MW 298.27, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: NUCKXYNLHCNDCE-HWAANXBSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.51, ALogP 0.68, HBA 11, HBD 3, PSA 168.47, QED 0.47
Compound (SMILES): Cc1ccc2nc3n(c2c1)CCN3C(=O)Cc1nc2nc(C)cc(C)n2n1
InChIKey: SQFKHNCTIWBRQW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.41, ALogP 1.99, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: MWGXCLCSLRKGMQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.77, ALogP 2.97, HBA 8, HBD 4, PSA 133.9, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)C(=O)NCc1ccccc1
InChIKey: JUXLDCMGXSBUKS-SFTDATJTSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 89470 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.56, ALogP 1.57, HBA 6, HBD 4, PSA 156.69, QED 0.31
Compound (SMILES): Cl.O=C(Nc1cc(Cl)c(O)c2ncccc12)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: DUVBXPMQFOBLGX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.83, ALogP 5.24, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CCCc1ccc(-c2ccc(N(CCN)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: XKMWQTFIVVBGDD-BNUOYOMZSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.54, ALogP 4.8, HBA 3, HBD 1, PSA 59.22, QED 0.59
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIKey: JESBUJUEMLEHDQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 561.08, ALogP 4.2, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc2c(c1)CCN2Cc1ccccc1OC(F)(F)F
InChIKey: DJIFMSHISDEFEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.54, ALogP 4.64, HBA 6, HBD 1, PSA 84, QED 0.49
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc([S+](C)[O-])nc3Cl)c(O)cc2Br)C1=O
InChIKey: UEWSJOLWJMGSMV-PQMHYQBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 518.8, ALogP 3.58, HBA 8, HBD 1, PSA 115.68, QED 0.28
Compound (SMILES): COc1cnc(-c2ncccn2)nc1O
InChIKey: HRVKSDYTZHMPIY-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 0.65, HBA 6, HBD 1, PSA 81.02, QED 0.77
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC1
InChIKey: LANHZHYBGIVDSD-RUDMXATFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 289.25, ALogP 1.15, HBA 6, HBD 2, PSA 127.7, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(SCc1cc3ccccc3s1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: DCWKYZWHMWNPBF-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.61, ALogP 1.78, HBA 12, HBD 3, PSA 168.47, QED 0.31
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XDFIRQCDUWNGSL-GBZMSPQKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2829.43
Compound (SMILES): Cc1cn(C2C=CCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JHTBXYQIHWCGPI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.46, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.85
Compound (SMILES): COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)ccn1
InChIKey: KWEWTRANJHEQQI-YTTGMZPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.69, ALogP 5.06, HBA 7, HBD 1, PSA 72.28, QED 0.18
Compound (SMILES): COc1cc(/C=C/C(=O)c2sc(NC(=O)c3ccccc3)nc2C)cc(OC)c1OC
InChIKey: OXMFCMQBRXSYGF-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.51, ALogP 4.63, HBA 7, HBD 1, PSA 86.75, QED 0.41
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIKey: LBGAKLSVSSXPEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 508.99, ALogP 5.09, HBA 6, HBD 1, PSA 93.53, QED 0.39
Compound (SMILES): C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C2O)C1
InChIKey: LAEPBUWGXTYONC-BRUQSJHLSA-N
Target: T-type calcium channel alpha 1G subunit (SINGLE PROTEIN), Mus musculus
UniProt: Q27YN9
Assay: Antagonist activity at mouse Cav3.1 expressed in HEK293T cells assessed as inhibition of current amplitude at holding potential of -100 mV by whole cell electrophysiological method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.69, ALogP 7.52, HBA 5, HBD 3, PSA 94.83, QED 0.19
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccccc3)cc2)cc1
InChIKey: QKPABMYSOCFSNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 6.95, HBA 4, HBD 1, PSA 51.47, QED 0.28
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: AXMIQJUZUXLXAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 496.01, ALogP 1.97, HBA 5, HBD 4, PSA 133.63, QED 0.38
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1nonc1O
InChIKey: SFWSCQSOJOPJMO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.33, ALogP 2.34, HBA 5, HBD 2, PSA 88.25, QED 0.75
Compound (SMILES): Nc1ccn([C@H]2[C@H](O)[C@H](O)[C@@H](CO)C2(F)F)c(=O)n1
InChIKey: FZLKPSZNOLJECD-JBBNEOJLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.23, ALogP -1.65, HBA 7, HBD 4, PSA 121.6, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: ODFISKWCNWDNIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 598.67, ALogP 5.13, HBA 8, HBD 1, PSA 93.23, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIKey: SHPXUUGJMCCMIO-LFHXYJAASA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK using poly[Glu:Tyr] (4:1) substrate in presence of 10 mM ATP and [gamma33P]-ATP
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 996.15, ALogP 6.27, HBA 14, HBD 5, PSA 217.31, QED 0.05
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JEDORQMDIGPHLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 517.62, ALogP 5.75, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N)cc4)n[nH]c3n2)c1Cl
InChIKey: QFMRRYKNIQCYGV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 458.31, ALogP 4.78, HBA 6, HBD 3, PSA 115.15, QED 0.37
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccccc12
InChIKey: QCRQCHPHFSGHAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.27, ALogP 3.05, HBA 2, HBD 1, PSA 33.61, QED 0.69
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3s2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IPSOZVTWFFHVDS-QFJYNZAASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.4, ALogP 0.5, HBA 6, HBD 4, PSA 99.02, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JMFRIBXEWKNLPX-TWYBBLTQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1596.82
Compound (SMILES): O=C(NCc1ccc(CN2CCCCC2)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: HZBXQEGSUSKIMY-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.49, ALogP 2.9, HBA 5, HBD 2, PSA 78.09, QED 0.71
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)SC1=S
InChIKey: RQSUDONRRJLUOO-MXAYSNPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 593.52, ALogP 6.41, HBA 5, HBD 2, PSA 82.63, QED 0.18