lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cccc(-c2nnn[nH]2)c1
InChIKey: WJVNDJULGYUJCI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.3, ALogP 3.77, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cn1
InChIKey: YSWYRVDXDMUHMQ-MSAZCCBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 613.73, ALogP 3.26, HBA 9, HBD 3, PSA 147.52, QED 0.22
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)c1ccccc1
InChIKey: XLDZHOFTPOBEGT-KEHHCENVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 733.88, ALogP 9.24, HBA 8, HBD 2, PSA 128.23, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: MFSMTAOFCRENAT-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 677.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 475.52, ALogP 2.08, HBA 6, HBD 2, PSA 135.76, QED 0.4
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCCCC1
InChIKey: SBSWCBKTKYUAHC-HHHXNRCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 569.75, ALogP 5.65, HBA 5, HBD 1, PSA 81.77, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: PBBWSPGXHCOBSP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.51, ALogP 3.91, HBA 6, HBD 2, PSA 100.94, QED 0.5
Compound (SMILES): Cc1nnc(SC(=O)c2ccc(-c3ccccc3)o2)s1
InChIKey: BAQKKRYLSJORGF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 302.38, ALogP 4.04, HBA 6, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): COc1ccc(Cc2c[nH]c(C(=O)NC3CC3)c2C)c2cnccc12
InChIKey: KIIHNZTUQUIKGP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.41, ALogP 3.36, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1
InChIKey: LAHVITWUWDKSAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.45, ALogP 3.37, HBA 7, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): Cc1cnn(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)c1
InChIKey: BKNUWOQIJVIGMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by Kinase Glo luminescence kinase assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.52, ALogP 2.18, HBA 7, HBD 3, PSA 123.13, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1
InChIKey: LOLHRVDRKNBUPF-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.8, ALogP 5.74, HBA 5, HBD 3, PSA 107.19, QED 0.3
Compound (SMILES): CCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: KZUHSCPMFLPTMN-IBGZPJMESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 424.5, ALogP 1.83, HBA 5, HBD 2, PSA 108.47, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)C[Se]c2ccccc2)cc1
InChIKey: QKCBBWIKTLMXPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.4
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)ccnc3[nH]2)cn1
InChIKey: BWKFJQXCFVEGAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 508.6, ALogP 5.66, HBA 5, HBD 1, PSA 79.7, QED 0.34
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(C)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YZDIVCSVYIVOCO-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 363.47, ALogP 3.11, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(N[C@H]3CC[C@@H](C(=O)NO)CC3)c2cc1OC
InChIKey: CKAUZVWYKGPLFK-GASCZTMLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.49, ALogP 4.3, HBA 7, HBD 3, PSA 105.85, QED 0.4
Compound (SMILES): O=S(=O)(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: JBMFZIXMCSWGAH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.74, ALogP 4.18, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIKey: JQMCOHBFOVQMRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.48, ALogP 1.96, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): CN1CCCC(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)C1
InChIKey: TVPZHLBQZUUMNQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.35, ALogP 4.67, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: TZSADVGJILSNGR-SGRGSNTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.57, ALogP 3.65, HBA 6, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): COc1ccc([C@H]2[C@H](C(F)(F)F)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2c2onc(C)c2[N+](=O)[O-])cc1OC
InChIKey: UEUNSAPUFPALOX-NNTZPNAXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 518.45, ALogP 4.16, HBA 8, HBD 2, PSA 128.76, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cn1
InChIKey: TYTLIFJNIMETBZ-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 585.72, ALogP 3.17, HBA 8, HBD 3, PSA 138.29, QED 0.25
Compound (SMILES): C[C@@H](N)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: CCQRQYPKTGXISV-LLVKDONJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): Fc1ccccc1CNC1CC12CCc1ccccc12
InChIKey: RAPIPJBUMYLYKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 267.35, ALogP 3.57, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: YDKNVMSNEVUUBN-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 583.64, ALogP 5.71, HBA 5, HBD 3, PSA 127.59, QED 0.17
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: PDIQRKQRVCXOTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 489.56, ALogP 3.55, HBA 8, HBD 1, PSA 125.74, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc12
InChIKey: QCAHOZXFGZWYAT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.88, ALogP 3.52, HBA 7, HBD 2, PSA 96.18, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(O[C@@H](C)c2ccccn2)c(-c2cn(C)nn2)c1
InChIKey: WJCQAWUMEIEFAA-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.38, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1Cl
InChIKey: MOWGJAJBYVLPPG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.83, ALogP 4.39, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YTCVTCCDSUVDDT-XHSFFIIJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 902.16, ALogP 1.03, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(C4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: VOMZTXKSRXWVTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.58, ALogP 4.79, HBA 8, HBD 2, PSA 117.06, QED 0.33
Compound (SMILES): O=C(O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: PTVQSGXLKJJLML-BQYQJAHWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.31, ALogP 4, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIKey: NAGFNCBSHLABFS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.62, ALogP 5.51, HBA 9, HBD 3, PSA 114.58, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: TYFIKGHWMCXKQF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 320.37, ALogP 1.31, HBA 4, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(F)c2)C(=O)NC1=O
InChIKey: CLBAMRRPLGIROG-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.3, ALogP 2.31, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3cc(Cl)ccc13)N(C=O)CC2
InChIKey: COCQGBFVAPDIJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): [2H]C1([2H])Oc2ccc(F)c(F)c2-c2nc3c(cc2Cl)c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)nc(=O)n3-c2c(ccnc2C(C)C)OC1([2H])[2H]
InChIKey: WXFHOTORNKCYPL-ZUYBJZCRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 637.09, ALogP 5.28, HBA 9, HBD 0, PSA 102.68, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(C1=CCN(C)CC1)=Nc1cc(C)ccc1N2
InChIKey: KNQWZRSCBVNFCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 4.44, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: FPRGSAMEQUWSEZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 317.4, ALogP 4, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): COc1cncc2c1[C@]1(O)[C@@H](CN)C[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: ZODGQNOIBMPUAB-GRADPPADSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A (unknown origin) assessed as inhibition of translation of RNA featuring highly structured 5'-UTR of c-Myc
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 413.48, ALogP 3.2, HBA 6, HBD 2, PSA 101.39, QED 0.68
Compound (SMILES): COC(=O)[C@@]12[C@@]3(C)[C@@H]4C=C5C(=CC(=O)OC5(C)C)[C@@](C)(O)[C@@H]3C[C@@]3(C)C(=O)O[C@@H](O[C@@H](C)[C@@]1(O)O4)[C@@]23O
InChIKey: PPIGICDKMODSOZ-FTOXFMDVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B expressed in Escherichia coli assessed as inhibition of phosphatase activity by measuring p-nitrophenyl phosphate measured after 60 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 520.53, ALogP 0.25, HBA 11, HBD 3, PSA 158.05, QED 0.32
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1cccc(O)c1
InChIKey: SDZGICWQUNHKAE-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.28, ALogP 2.89, HBA 4, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: GZICFKHMHKUSKA-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): O=C(NCc1ccc(CN2CCC2)cc1)c1ccn2cnnc2c1
InChIKey: PFJZVRMKSSFHPT-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): O=C(O)CCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: ZYUGSHHBJQDFSO-TZMRYXNNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.48, ALogP 0.33, HBA 10, HBD 5, PSA 167.39, QED 0.3
Compound (SMILES): COC(=O)CCOc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: UMTMDRNLWWDPJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant full length GST-tagged DYRK1A expressed in baculovirus infected cells incubated for 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.31, ALogP 2.97, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): CCN(C(=O)C1CCOCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: DENODOKGCNTEOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 600.76, ALogP 4.51, HBA 6, HBD 2, PSA 103.97, QED 0.37
Compound (SMILES): O=C1NCc2c1cc(-c1cccc(F)c1)cc2-c1cc(O)cc(F)c1
InChIKey: CSVQHWXGCOMKOM-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) by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.32, ALogP 4.25, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: KHTYUQMITQHDQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.46, ALogP 3.35, HBA 8, HBD 3, PSA 120.44, QED 0.52
Compound (SMILES): CN(Cc1cccc(O)c1Cl)CC1(c2ccccc2F)CCCC1
InChIKey: ZKLONXSLTZQICC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: DTKABZJHKICMNB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 367.4, ALogP 4.17, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(O)cc4)c4c(N)ncnc43)C2)CC1
InChIKey: AJCGQNHDULZJOR-CALCHBBNSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5ncoc5C4=O)c(F)c3)cccc2n1
InChIKey: LGGJSCHJYACINE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.16, QED 0.54
Compound (SMILES): CCOC(=O)C1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: KWLUBUXQTWBTEJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.4, ALogP 4.19, HBA 5, HBD 2, PSA 96.55, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)cc2)cc1
InChIKey: JVFQGIBUOGAVEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 522.67, ALogP 4.89, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): O=C(O)c1cc(COc2ccc(Cl)cc2Cl)ccc1F
InChIKey: HDKOFJDJSZQILT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.13, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC1(C)C[C@@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIKey: VDRCTDRTPPONJY-YJBOKZPZSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: DQVONWLKRCVPTO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.43, ALogP 4.77, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)c3)cc2)CC1
InChIKey: BBHSGYQWFJZEBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 567.62, ALogP 5.95, HBA 7, HBD 3, PSA 104.82, QED 0.21
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC3CCN(Cc4cccc(F)c4)CC3)c(=O)oc12
InChIKey: URNJBIVPTBANPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 455.44, ALogP 3.25, HBA 7, HBD 2, PSA 125.92, QED 0.34
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(OCc3cccc(F)c3)nc21
InChIKey: CFAVIJUAZHGTDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 350.35, ALogP 2.84, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1
InChIKey: PZDIXFXKVDTFJW-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.62, ALogP 5.48, HBA 5, HBD 2, PSA 116.91, QED 0.24
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(Cl)ccc1OC
InChIKey: IKIBUPWYLOJVHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.99, ALogP 5.13, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: LUPXHLYUJILCJO-RBIWONGKSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 using Ac-PAL-AMC as substrate incubated for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.55, ALogP 0.89, HBA 6, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)c2ccccc2o1
InChIKey: VZNXCTLMEZMLDG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 26420 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.35, ALogP 3.12, HBA 7, HBD 1, PSA 119.46, QED 0.5
Compound (SMILES): COc1ccccc1C1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: BZGVZEBWUFZSJY-GOTSBHOMSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.6, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C
InChIKey: YNQNYIHMAZLJAV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 410.48, ALogP 2.77, HBA 7, HBD 2, PSA 114.85, QED 0.65
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cc(F)cc(F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: DOUSIDBPOVDOPQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.45, ALogP 3.75, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): O=c1cc(N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: DYPZACVKKPNORE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 111.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 305.38, ALogP 2.4, HBA 4, HBD 1, PSA 37.27, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccccc2)cc1
InChIKey: HPNLZCZLGMOXIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.39, ALogP 1.06, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1cccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: ALFCSHCWZKYUDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.64, ALogP 4.88, HBA 7, HBD 1, PSA 95.58, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc3c(CC(=O)O)coc3c2)cc1
InChIKey: CUNOCXUNZPALLH-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 460000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 282.3, ALogP 3.74, HBA 3, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: OCMFCUAXRGEYQU-SARUODQOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 644.72, ALogP 5.14, HBA 7, HBD 2, PSA 120.03, QED 0.19
Compound (SMILES): O=C1NCc2nc(C(F)(F)F)ccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: BGBCVDGSVGTXIU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.43, ALogP 2.39, HBA 7, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COc1cc(-c2ccoc2)ccc1-c1nc(OCC2CCNCC2)cnc1-c1ccc(CN)cc1
InChIKey: CYGKBUDZYBASSF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.57, ALogP 4.92, HBA 7, HBD 2, PSA 95.43, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(=O)C2Cc2ccccc2)cc1
InChIKey: DUVIQCYQBJFIAQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.43, ALogP 4.31, HBA 3, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): N#Cc1ccc(CNc2ccc3sncc3c2)s1
InChIKey: YNQYTBKFYALDND-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 271.37, ALogP 3.84, HBA 5, HBD 1, PSA 48.71, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1COc1ccc(Cl)cc1Cl
InChIKey: LGXVRSRXRZKBEC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(-c3ccsc3)c2)C(=O)NC1=O
InChIKey: KQYIOQLUBKIUIT-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.44, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: AWUZSNXCDBPNMM-IECFSIQFSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 30.94 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.56, ALogP -1.03, HBA 12, HBD 4, PSA 191.78, QED 0.3
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccc2[nH]c(C(=O)NCC3CCNCC3)cc2c1
InChIKey: OGMAWAXSKFBCBH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.47, ALogP 3.74, HBA 3, HBD 3, PSA 80.71, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1cccnc1)c1ccncc12.[Na+]
InChIKey: YFCPMFLPUUGMKP-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.32, ALogP 4.15, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(-c3ccc(O)cc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: BAUYICSIOBYCIO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 431.45, ALogP 3.38, HBA 8, HBD 4, PSA 121.53, QED 0.26
Compound (SMILES): O=C(NC[C@@H](F)CO)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: JMESTURVACZHII-HXUWFJFHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.49, ALogP 4.17, HBA 5, HBD 2, PSA 78.6, QED 0.45
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(O)c1
InChIKey: HIQCGOYSTZLFPO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 673.86, ALogP 6.19, HBA 8, HBD 2, PSA 116.25, QED 0.2
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N
InChIKey: VIUSSXGWMVELPU-HNNXBMFYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 465.54, ALogP 2.31, HBA 8, HBD 3, PSA 149.23, QED 0.38
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(Cl)c3)ncnc12
InChIKey: SIRZTYWYVGTPEV-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.87, ALogP 3.24, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1
InChIKey: DCQPRRZYUNOFGV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2)c[nH]c1C(=O)NC(C)c1cc(Br)no1
InChIKey: XCPTWLXCGSTMTE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.26, ALogP 5.17, HBA 3, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cl.NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NO)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: UJQJXHDZSHLBDC-PKLMIRHRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.48, ALogP 0.49, HBA 7, HBD 5, PSA 149.26, QED 0.29
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: ZGIIQYHQQSPUDI-OAQYLSRUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.65, ALogP 3.18, HBA 9, HBD 1, PSA 95.83, QED 0.53
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cccc(Cl)c2Cl)CC1
InChIKey: MULITRRVMFGTPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 460.33, ALogP 5.5, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C=C(CC(C)(O)C(=O)O)C(=O)O
InChIKey: MTKAWYCBZAZECN-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of recombinant human GST-tagged TET2 (1099 to 1936 residues) expressed in Escherichia coli BL21 (DE3)pLysS assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 174.15, ALogP -0.15, HBA 3, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
InChIKey: XQZPJRIFYFZNTK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 558.57, ALogP 5.77, HBA 8, HBD 2, PSA 153.67, QED 0.18
Compound (SMILES): CCC(=O)Nc1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIKey: WCSALEKEFIMXKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 549.53, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.33
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(C(N)=O)c3)c2c1
InChIKey: JSWLJXRMCFUPOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.39, ALogP 3.17, HBA 5, HBD 2, PSA 102.48, QED 0.59
Compound (SMILES): O=C(NC[C@H](O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: DVTCXDODJXXURJ-VWLOTQADSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.51, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.36