lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc3c(c2)OCO3)c(N)c1C#N
InChIKey: VSVKXGFFYDIDDG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.38, ALogP 2.98, HBA 7, HBD 2, PSA 97.37, QED 0.84
Compound (SMILES): O=c1/c(=C\c2ccc(Cl)cc2Cl)sc2n1CN(c1ccc(Cl)cc1)CN=2
InChIKey: BHYMUWONDQVUGQ-FRKPEAEDSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 424.74, ALogP 3.75, HBA 5, HBD 0, PSA 37.6, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: QOIHXXUZULLHIA-TVXJOOOCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1650.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XGRBVNWKRJSSOC-XOMNYYFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1789.13
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1
InChIKey: BBJOWFOCZPEQNE-NVMNQCDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.4, ALogP 4.16, HBA 7, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COc1ccccc1OCCNCC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: JLDHKWRQWBBSLH-VFFVIGNKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.55, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): CCC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CDDLJYUQMQLKAF-KHPPLWFESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 573.72, ALogP 6.13, HBA 8, HBD 2, PSA 87.55, QED 0.2
Compound (SMILES): NCc1cc2ccc(-c3ccc(F)cc3)cc2c(=O)[nH]1
InChIKey: BLVNQQGJUQJVER-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 268.29, ALogP 2.79, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccnc1
InChIKey: KRVQMQVYRRLIIY-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.22
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(C)(=O)=O)cc21
InChIKey: QPNUWHIEBVIIEX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 406.51, ALogP 3.74, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): Oc1c(F)cc(Cl)cc1-c1cnc[nH]1
InChIKey: CNFZNASVMHOPFL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 212.61, ALogP 2.57, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): O=C(COc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OXPIVAQPKBDCEL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.81, ALogP 2.98, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): CC(C)CNC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZMIOZGHVYLUARP-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 221.31, ALogP 0.49, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIKey: UPVRUJKBGPVOPC-FARCUNLSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 396.45, ALogP 4.16, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(C(F)c3ccc(F)cc3F)CC1)CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIKey: XBGNOOLJRKVMJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 490.57, ALogP 4.54, HBA 5, HBD 1, PSA 64.6, QED 0.67
Compound (SMILES): COc1ccc(CN2Cc3c(C(=O)NCc4cccc5ccccc45)nn(CCN)c3C2)c2ccccc12
InChIKey: ULKWQMAYOHHZRF-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 505.62, ALogP 4.6, HBA 6, HBD 2, PSA 85.41, QED 0.32
Compound (SMILES): Cc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: ICSOMDBWJCXANU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 358.39, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JSOHEXKSMZLCST-TWMUPELCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 1576.78
Compound (SMILES): CCN1CCC[C@@H](C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1=O
InChIKey: QBHGDDIWVVEIEP-NRPUAGBSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.7, ALogP 6.21, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1
InChIKey: ZFMJTMOXMDVUHG-UIOOFZCWSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.54, ALogP 5.28, HBA 6, HBD 0, PSA 80.38, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: CBKTXKFOPCUYLS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 498.69, ALogP 7.37, HBA 4, HBD 2, PSA 54.27, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@@H](C)O
InChIKey: RALAZHZUTPHNFH-GRIWMLOOSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4588.02
Compound (SMILES): CC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: KAQQLWPBBJGGLC-DEDYPNTBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 555.52, ALogP 7.44, HBA 5, HBD 1, PSA 77.88, QED 0.16
Compound (SMILES): Cc1nc(C(C)(C)C)sc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KZPAMVWVULWRAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.51, ALogP 4.45, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: PZYWFLLASOWEMB-OHXJYBKFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 950.12, ALogP 2, HBA 9, HBD 10, PSA 281.35, QED 0.05
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3cccs3)cc2O)c(C(=O)O)c1
InChIKey: VJXACLVOCLJSJD-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 492.94, ALogP 5.98, HBA 5, HBD 4, PSA 115.73, QED 0.26
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccc5)CC4)cc3n2)cc1Cl
InChIKey: RGGWDPUMVZIOTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.95, ALogP 5, HBA 6, HBD 0, PSA 42.24, QED 0.43
Compound (SMILES): COc1ccc2ncnc(NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)c2c1
InChIKey: LLSDGJSAKKPDFZ-HYXYHWORSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH substrate and ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.46, ALogP 2.93, HBA 7, HBD 2, PSA 112.25, QED 0.65
Compound (SMILES): CCCN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: VEMOQUROGJYIHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 385.53, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: BGRFOYDBKLQJDW-OLZOCXBDSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 462.62, ALogP 4.32, HBA 7, HBD 3, PSA 75.28, QED 0.43
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: SUOHPOXJQDIFLX-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.74, ALogP 3.03, HBA 5, HBD 2, PSA 97.16, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C1O
InChIKey: KRZBCHWVBQOTNZ-FCXRPNKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CC(O)C3)cc21
InChIKey: BHUKZPLUVKRLQC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.5, ALogP 3.16, HBA 5, HBD 2, PSA 78.59, QED 0.51
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCC(c3ccccn3)C2)C1
InChIKey: OZVKDRROSKNCJC-ZGTCLIOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.35, ALogP 1.14, HBA 4, HBD 1, PSA 72.26, QED 0.83
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: VVENSUKHMNEUHS-SFTDATJTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.49, ALogP 5.13, HBA 3, HBD 2, PSA 64.92, QED 0.61
Compound (SMILES): CC(=O)n1ncc2ccc(NC(=O)c3ccccn3)c(N3CCC(Oc4ccc(F)cc4F)CC3)c21
InChIKey: CEBSBNDEMZUZDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.5, ALogP 4.67, HBA 7, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): COc1ccc(-c2c(Nc3ncc[nH]3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: LFDMODNTAWSXPD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.52, ALogP 5.5, HBA 6, HBD 3, PSA 100.1, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIKey: YBBZJHLFUPKHJD-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 449.45, ALogP 5.67, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): C#CCNC1CCCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: YGELCAKCNMQGLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A using 14C-5-hydroxytryptamine creatinine disulfate as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(C)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2
InChIKey: NPVRPGRHNXXPSF-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 442.65, ALogP 5.07, HBA 6, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: VFBZQZMCCHVZTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Clc1cccc(CC2(COc3ccncc3)CCCNC2)c1
InChIKey: NIOWNQMDKDMUGQ-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 316.83, ALogP 3.73, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2cccc(O)c2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: JEGWKPRKUFNIRR-SIHBAMTISA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.52, ALogP 3.16, HBA 6, HBD 4, PSA 107.61, QED 0.35
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(C5COC5)CCO4)c2)COC3)cnc1OC
InChIKey: ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 535.62, ALogP 1.65, HBA 10, HBD 1, PSA 117.68, QED 0.46
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccn[nH]4)ccc3s1)CCNC2
InChIKey: XLRLIAIHQLDNLQ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 482.64, ALogP 3.63, HBA 8, HBD 4, PSA 103.96, QED 0.27
Compound (SMILES): CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: OKISXZNTABKJAU-CYBMUJFWSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.6, ALogP 4.39, HBA 6, HBD 3, PSA 66.05, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1csc(-c2noc(CC3CN4CCC3CC4)n2)c1
InChIKey: LVZOQAWALXSJFM-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compound washout for 181 secs by whole cell two electrode voltage-clamp assay relative to ACh
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.38, ALogP 2.68, HBA 5, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: WSUGCVXJWUXTPE-NHCUHLMSSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.57, ALogP 3.68, HBA 7, HBD 4, PSA 141.34, QED 0.1
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cc(F)ccc1Cl
InChIKey: YNKQBPAMXZCFHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.74, ALogP 0.93, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(Cl)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PREJPCFNYSNOFG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.94, ALogP 2.79, HBA 9, HBD 1, PSA 117.56, QED 0.4
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
InChIKey: XFDLXPQRAGQNLN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.57, ALogP 3.89, HBA 7, HBD 0, PSA 87.46, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)c1cnn(-c2nc(C)cc(=O)[nH]2)c1C
InChIKey: PGICTBIOBXRBPZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.36, ALogP 1.83, HBA 6, HBD 2, PSA 101.9, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl
InChIKey: YDTCRGKEOJGNHD-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.97, ALogP 4.44, HBA 7, HBD 1, PSA 63.92, QED 0.44
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCN2CCC[C@@H]2C1
InChIKey: MTWSJPGKZCSSLO-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 0.36, HBA 6, HBD 1, PSA 87.12, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DZKMHMSQWLFCRL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.38, ALogP 0.88, HBA 10, HBD 1, PSA 130.45, QED 0.47
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
InChIKey: UVXRQALKQIHAOZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 591.51, ALogP 4, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc5ncccc5c4)cc3s1)CCNC2
InChIKey: LCCQOTMRRHREEL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 5.45, HBA 8, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3[nH]nc4c3-c3ccccc3CO4)cc2)CC1
InChIKey: DNPORMPRNUOZFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.45, ALogP 3.46, HBA 5, HBD 2, PSA 56.42, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: SFBQPOFFSZXYHF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.42, ALogP 3.05, HBA 6, HBD 1, PSA 82.03, QED 0.56
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1.Cl
InChIKey: OJDLGDHQAMEATP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.04, ALogP 2.71, HBA 5, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCc2ccc(F)cc2)CC1
InChIKey: AWJUFRDAWDELNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.86, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCCCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: GQOFGDVSICBBPN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.06, ALogP 4.78, HBA 9, HBD 0, PSA 71.26, QED 0.35
Compound (SMILES): O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1
InChIKey: DEUVSXRRKCXTAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.82, ALogP 4.84, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CN1CCC[C@H]1COc1cc(COc2ccccc2)on1.Cl
InChIKey: MERLLHGAVCETSP-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 288.35, ALogP 2.73, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c(CNCCCc3ccncc3)cc(=O)c2c1
InChIKey: PALPPRFQCFXPCD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand binding assay (DRD4)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.4, ALogP 2.95, HBA 3, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CC[C@H]2C3=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PZKWFAZUSZWKLJ-FGFGMPOZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 874.2, ALogP 8.67, HBA 8, HBD 3, PSA 167.15, QED 0.14
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: VKPDOAIKZLPADB-YYXDJDCMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1650.89
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N6CCNCC6)cc5)c4n3)cc2)CC1
InChIKey: ZFZMFGBCPRGSIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 497.61, ALogP 2.08, HBA 10, HBD 2, PSA 94.45, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: KAXBHJYJLTYAPX-FQDUKEJRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.3
Compound (SMILES): Cl.O=C(/C=C/c1ccc(F)cc1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: YDUIPWUCJXZOBD-MLBSPLJJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 3.86, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2O)o1)[C@@H](CC)N(O)C=O
InChIKey: MVGYSELXXWZWIN-VQIMIIECSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.56, ALogP 2.44, HBA 9, HBD 6, PSA 215.94, QED 0.05
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1c(F)cccc1F
InChIKey: OEAAVYUOUHREFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of electric eel BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.11, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(/C=C/c1cnccc1-c1ccc(F)cc1)Nc1ccc(CCc2nnco2)cc1
InChIKey: IICSXHYHGAAWBA-IZZDOVSWSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of Kinase tracer 236 from recombinant full-length human N-terminal GST-fused CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) expressed in baculovirus expression system after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.44, ALogP 4.71, HBA 5, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): CC(C)(CNCCc1nc2ccccc2[nH]1)c1nc(C(=O)NCc2ncccc2F)cs1
InChIKey: ZAOIMSJCXXDZRI-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 = 27810 nM (pChEMBL 4.559999942779541)
Descriptors: MW 452.56, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): O=C1NCCc2c1cccc2-c1ccccc1
InChIKey: LZDKSVWIIDLVQF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 223.28, ALogP 2.64, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3ccccc23)c1
InChIKey: QUVSLBRVIDEKCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.34, ALogP 3.47, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): COc1c(O)c(C)c2c(c1O)[C@@H]1O[C@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21
InChIKey: RDSYSQGGMSQWHA-NAVKJBOMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins followed by substrate addition and measured every 1 min
Measurement: IC50 = 43580 nM (pChEMBL 4.360000133514404)
Descriptors: MW 593.72, ALogP 4.37, HBA 8, HBD 4, PSA 142.39, QED 0.3
Compound (SMILES): COc1ccc(Cn2nc(Br)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)cc1
InChIKey: MRPBBSHOFXMAHC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 509.39, ALogP 4.69, HBA 8, HBD 2, PSA 107.95, QED 0.36
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(F)cn4)CC3)n[nH]c2N1
InChIKey: GVQQKNXHVNOAMN-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.35, ALogP 2.42, HBA 5, HBD 3, PSA 94.14, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: JHAVOGYQEKTZCN-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): Cc1c(C(=O)N2CC3C(C2)C3(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZDURPCYFTTUGTJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.32, ALogP 0.85, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C(F)(F)F)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: TVGVKUSPMHEEBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.45, ALogP 5.08, HBA 6, HBD 1, PSA 76.58, QED 0.47
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1cc2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: YBWJXLLXPMZOHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 407.4, ALogP 3.74, HBA 6, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: HVLKWPYGLCANLK-CQSZACIVSA-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.96, ALogP 3.58, HBA 6, HBD 1, PSA 94.47, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: DGDHQRAXJZJONL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.88, ALogP 4.08, HBA 5, HBD 4, PSA 120.92, QED 0.43
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O
InChIKey: YWZXQPUTUAXEKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.95, ALogP 4.52, HBA 6, HBD 2, PSA 85.02, QED 0.47
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc(C(F)(F)F)c4)cc3s1)CCNC2
InChIKey: LINCWWWOMJFIDA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 5.32, HBA 8, HBD 3, PSA 88.17, QED 0.24
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCC5)n3)cc2F)cn1
InChIKey: WNJNPYVLMWCMBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.86, HBA 8, HBD 2, PSA 80.79, QED 0.49
Compound (SMILES): O=C(O)c1ccnc(-c2nc3sccc3c(=O)[nH]2)c1
InChIKey: FENABBRLZBYAIS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.27, ALogP 1.74, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CCF)CC(F)F)c3cc(N)ccc23)c1
InChIKey: KMFNYHNHDABHSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.49, ALogP 5.16, HBA 3, HBD 2, PSA 56.97, QED 0.4