lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccnc(N2[C@H](C(=O)N(c3cccc(F)c3)[C@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCS2(=O)=O)c1
InChIKey: LJHJHBULGHFPID-ZCYQVOJMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 RI32C mutant in human U87 cells assessed as reduction in intracellular 2-HG levels after 24 hrs by resazurin fluorescence based assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 618.04, ALogP 4.34, HBA 6, HBD 1, PSA 123.47, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccn2)=NO1
InChIKey: YUEBWSMNSRVZGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.42, HBA 6, HBD 0, PSA 88.93, QED 0.84
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3cccc4cc[nH]c34)cn(C)c(=O)c2[nH]1
InChIKey: ICBFYUYGFUCSFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 502.6, ALogP 4.23, HBA 5, HBD 3, PSA 116.82, QED 0.32
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
InChIKey: IPUJINDWAGRAHN-KNXBSLHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.51, ALogP 2.7, HBA 8, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): N#Cc1c(O)c2ccncc2[nH]c1=O
InChIKey: NPAMRWDIMURYSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of full length human KDM4C using biotinylated H2N-ARTKQTAR(KMe3)STGGKAPRKQLA-NTPEGBiot as substrate after 30 mins using 3 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 187.16, ALogP 0.5, HBA 4, HBD 2, PSA 89.77, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: YGCZGTCXWBPTDC-GASCZTMLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 3.58, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)Nc1cccc2ccccc12
InChIKey: MKNYKVYDJQCEJI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(C(F)(F)F)nc2)C1=O
InChIKey: SBBYFXIXMFNMNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCC(C)C2)cc1
InChIKey: NMHISCWMQDLSTP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCNC(=O)CC1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: GVMIJUXEGASTQC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.41, ALogP 2.09, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: NBPXQCGXCNLDOF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 819.87, ALogP 8.3, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1
InChIKey: JDHPOXNOROPDTE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.48, ALogP 4.36, HBA 5, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCCC(Oc3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UZIGYAFOAARUMC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.49, ALogP 2.44, HBA 6, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(NCC3CCN(Cc4ccccc4C)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: XSVXXWBXWMWODI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.71, ALogP 7.73, HBA 4, HBD 1, PSA 28.16, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: ZYUXHGXGYZXKTO-HHHXNRCGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 626.94, ALogP 6.48, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(C)(=O)=O)cc4nccnc34)cc21
InChIKey: RGKAIQDQGWPKEQ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.52, ALogP 4.94, HBA 6, HBD 1, PSA 76.88, QED 0.44
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1S(=O)(=O)NC1CC1
InChIKey: MRWFIMSPLHURFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.59, ALogP 3.16, HBA 6, HBD 3, PSA 127.07, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RCXXXYXIIAUQFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.42, ALogP 2.71, HBA 6, HBD 1, PSA 88.29, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: BAHGOININFNXCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 (808 to end residues) using KTFCGTPEYLAP as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.62, ALogP 4.4, HBA 8, HBD 2, PSA 82.34, QED 0.47
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1
InChIKey: NZVLXDCDEXMPNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.3, ALogP 0.27, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc(C(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: PEQRJRDZASEMBF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.4, ALogP 3.47, HBA 4, HBD 1, PSA 68.17, QED 0.76
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Cl)nc2ccccc12
InChIKey: GKNABSCIYYIYLB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH17
Assay: Inhibition of recombinant APOBEC3B (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.82, ALogP 4.05, HBA 6, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: ZGIKRQIWUKJPFY-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 21893 nM (pChEMBL 4.659999847412109)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): CCCCC(Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: LPBPHGWPSASLNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 456.63, ALogP 6.58, HBA 5, HBD 2, PSA 79.29, QED 0.37
Compound (SMILES): CCCCN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)cs1
InChIKey: NPJUUMBIPLUQJB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2I)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: CUAHMRMBBASWHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.35, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): Cc1cc(Cc2ccc(F)cc2)c(=O)n(CC(=O)Nc2c(F)cc(F)cc2[N+](=O)[O-])n1
InChIKey: PCGBVLCCRMNGKQ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.36, ALogP 3.11, HBA 6, HBD 1, PSA 107.13, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN(C)C
InChIKey: KGUAKPWBXICIMX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.7, ALogP 5.47, HBA 6, HBD 1, PSA 53.52, QED 0.53
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: HPWZXUNXZTTXOO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 937.91, ALogP 7, HBA 10, HBD 4, PSA 191.16, QED 0.05
Compound (SMILES): CCN(CC)CCn1c(Cn2nnc3ccccc32)nc2cc(C(C)=O)ccc21
InChIKey: CSUDVXDXBMREDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.37, HBA 7, HBD 0, PSA 68.84, QED 0.43
Compound (SMILES): CCN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: CLDDHWNJFOWJLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.39, ALogP 1.7, HBA 6, HBD 1, PSA 79.7, QED 0.79
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: DISXGKPKWGNTKB-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.59, ALogP 0.9, HBA 11, HBD 2, PSA 131.62, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: PXTLHPAPEPIJRE-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 4.26, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2sccc2c1
InChIKey: CUQZYQNFUYFGAN-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: MRBYHFVOMXNULW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 463.53, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: HJUULADZDAQJAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 4369 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.84, ALogP 1.75, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): O=c1/c(=C\c2ccc(F)cc2)sc2n1CN(c1ccccc1)CN=2
InChIKey: QDWSKKPNVWFNJD-MHWRWJLKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.4, ALogP 1.93, HBA 5, HBD 0, PSA 37.6, QED 0.72
Compound (SMILES): N#Cc1ccc(C2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1
InChIKey: NPDPAPDUJGLWAX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 439.54, ALogP 3.17, HBA 6, HBD 0, PSA 90.71, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1
InChIKey: LCBYEMBRULUYAU-AREMUKBSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 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 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 744.84, ALogP 5.06, HBA 11, HBD 3, PSA 185.25, QED 0.07
Compound (SMILES): Clc1ccc2c(c1)nc(Cn1nc3ccccc3n1)n2CC[C@@H]1CCCN2CCCC[C@H]12
InChIKey: UEVGVSHKZWWMTP-FDDCHVKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449, ALogP 5.14, HBA 6, HBD 0, PSA 51.77, QED 0.42
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)F)cc21
InChIKey: GWZDQOKTRATXSY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.45, ALogP 3.85, HBA 4, HBD 2, PSA 67.15, QED 0.5
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: JJCIPCINBUBZSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 521.64, ALogP 4.03, HBA 7, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GDKDKMCBZSEZOO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.59, ALogP 3.29, HBA 8, HBD 1, PSA 109.66, QED 0.47
Compound (SMILES): N#Cc1c(NCc2ccccc2)nc(SCCO)c(C#N)c1-c1ccco1
InChIKey: YNJGOECAICQSFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 3.78, HBA 7, HBD 2, PSA 105.87, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: RMYRVUMHZYVTCO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 647.08, ALogP 5.83, HBA 7, HBD 1, PSA 110.6, QED 0.25
Compound (SMILES): C=C1C2CCCC1CN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)C2
InChIKey: AFPPZXZFGFHEQJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.44, ALogP 1.95, HBA 6, HBD 1, PSA 88.29, QED 0.69
Compound (SMILES): CC[C@@H](C#N)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: LWKYQRRASVTRKX-AWEZNQCLSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 1, PSA 107.67, QED 0.85
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: YFQTYSFYANGBFX-LSHDLFTRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(C(F)(F)F)ccc2Cl)n(C)c1=O
InChIKey: OZKDRLQNKLUWBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.81, ALogP 2.52, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(CCC3CCCNC3)n2)cn1
InChIKey: KSJOLPSCOYLXKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.48, ALogP 3.09, HBA 6, HBD 1, PSA 66.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: WIUMILLPQQTERU-QLCIJSRNSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.37, ALogP 3.45, HBA 5, HBD 3, PSA 114.62, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc4cc(-c5cnc([C@@H]6CCCN6C[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c2[C@@H]3C)[nH]1)C1CCOCC1
InChIKey: XYYNLRWFHZDVKB-ALDBFUSUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 901.08, ALogP 7.98, HBA 11, HBD 4, PSA 185.26, QED 0.1
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
InChIKey: DXLWSWYDJYDERB-XCZPVHLTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected Sf9 cells using omniMMP fluorogenic substrate incubated for 5 to 10 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.64, ALogP 4.71, HBA 5, HBD 4, PSA 126.31, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)cc1
InChIKey: MAVLDIQSLOCFSN-XTCLZLMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.52, ALogP 2.77, HBA 5, HBD 2, PSA 110.85, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3c(C#N)cnc4ccc(NC(=O)CC5CCSS5)cc34)cc2C)cn1
InChIKey: CQCLAZVGEAFCEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.68, ALogP 7.14, HBA 8, HBD 2, PSA 99.93, QED 0.24
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccsc12
InChIKey: LALWPGAEPPZUHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 402.95, ALogP 3.78, HBA 5, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CO)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DNEHQSOKOHNNGV-UVICMKTJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.89, ALogP 1.67, HBA 7, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: YVKLMFVBQKLRDF-HIUFNZKISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 656.52, ALogP -0.29, HBA 6, HBD 5, PSA 193.79, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C)cc(Cl)c1
InChIKey: WWIXYVANFPGPFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 597.12, ALogP 6.05, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc(-c2cc(Cl)ccc2CO)n1
InChIKey: AKTDDKKTCGVQOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in Flp-In-HEK cells co-expressing Gq assessed as inhibition of 5HT-induced stimulation of calcium mobilization preincubated for 10 mins followed by 5HT addition by fluo-4 calcium dye-based FLIPR assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.83, ALogP 2.92, HBA 6, HBD 3, PSA 96.95, QED 0.63
Compound (SMILES): COC1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)C1
InChIKey: SUEXYYFYVQOBLN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.39, ALogP 0.61, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QZYMRJVVDVLWFH-WPFOTENUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21
InChIKey: QLBROIYTIICCKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 1.58, HBA 9, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1
InChIKey: NESNIDDWICBBQX-MTJSOVHGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Fluor de Lys substrate by fluorescence assay relative to control
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.44, ALogP 3.06, HBA 4, HBD 4, PSA 113.32, QED 0.37
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(c1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C1CC1
InChIKey: XJAWLCUWSGXKIE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 464.57, ALogP 6.43, HBA 6, HBD 1, PSA 83.73, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCNCC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NXFYEHKWRMCCTB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.38, ALogP -0.2, HBA 6, HBD 2, PSA 95.91, QED 0.8
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@H]3O)cc21
InChIKey: CZDDYCRNIGQCGV-ILBGXUMGSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.56, ALogP 3.98, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: HWXHBSBXMCZYEP-UPWLLONGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.69, ALogP 2.38, HBA 9, HBD 5, PSA 215.77, QED 0.05
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(OCC3CNCCC3(F)F)n2)cn1
InChIKey: WFOLLQWDLJNOGD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.37, ALogP 2.05, HBA 7, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: OZFBJLOUNDTOPK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 506.43, ALogP 6.64, HBA 6, HBD 1, PSA 57.95, QED 0.33
Compound (SMILES): Cc1ccccc1N1CCCN(C(=O)CSCc2c(C)noc2C)CC1
InChIKey: KMNOGSMBFPUBKK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.52, ALogP 3.57, HBA 5, HBD 0, PSA 49.58, QED 0.8
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIKey: TYPZYDUSOCLHJB-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 3.41, HBA 6, HBD 4, PSA 142.86, QED 0.34
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(F)cn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: UXPCBBQMRQWAHP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 434.44, ALogP 2.09, HBA 9, HBD 3, PSA 118.24, QED 0.43
Compound (SMILES): Cl.OC1CC(NCCCc2ccccc2)CCc2ccccc21
InChIKey: PZQRHMUIQJIFKV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membranes measured after 120 mins by solid scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 295.43, ALogP 3.65, HBA 2, HBD 2, PSA 32.26, QED 0.65
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c2c1-c1ccccc1
InChIKey: HMXJWIKWLSGVPA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.44, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1ncc(-c2cc3c(c(C(=O)NC[C@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: NUIXXPSLUJOFFR-ZSHCYNCHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.59, ALogP 3.09, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)[C@@H](C)O
InChIKey: AIYOTMIEODTNRJ-LRFQMZIASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 2404.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HIOICWZYZDBHEL-ZLABENONSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1895.16
Compound (SMILES): COCCNc1ncc(COc2cc(/C=C3\Sc4ncccc4C3=O)c(Br)cc2O)cn1
InChIKey: PBQYRXRQPZNFBY-UWVJOHFNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.39, ALogP 4.31, HBA 9, HBD 2, PSA 106.46, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YMFORETZQFPPAN-NBIMRMOJSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3197.61
Compound (SMILES): CN(CC(F)(F)F)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: MCYCSSJHDPRHBZ-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged BMP2K kinase domain (38 to 345 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.5, ALogP 3.41, HBA 4, HBD 3, PSA 107.19, QED 0.46
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: DHKNWWNHNHJFPH-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): Nc1nc2c(-c3ccncc3F)ccnc2[nH]1
InChIKey: AYORLAGKWMLGEX-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 229.22, ALogP 1.74, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): Cc1[nH]c2c(C3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: AORXTRJVKPFSIL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 434.54, ALogP 6.26, HBA 4, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): O=c1ccc2c(C(O)CNCCCc3ccccc3O)ccc(O)c2[nH]1
InChIKey: CNMYHJHYKKZBAK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.04898 nM (pChEMBL 10.3100004196167)
Descriptors: MW 354.41, ALogP 2.2, HBA 5, HBD 5, PSA 105.58, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=C1c2ccccc2-c2ccccc21
InChIKey: DAVRONXTELQQCO-VQHVLOKHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Allosteric binding affinity to N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) by label-free microscale thermophoresis analysis
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.37, ALogP 5.72, HBA 2, HBD 0, PSA 43.14, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: XQYLLYLQHRANAI-NGYIUDBNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 835.91, ALogP 3.84, HBA 12, HBD 5, PSA 243.35, QED 0.04