lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3CCO)ccc21
InChIKey: GXRMBYAHGICRID-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.57, ALogP 6.6, HBA 2, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: LKDKCDHDTHLANZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: XIEQZOQUGUOREJ-IZZDOVSWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 996 nM (pChEMBL 6)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: MPNREWYPAXFODC-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cc(Cl)cc(Cl)c2)cc1F
InChIKey: NIIIYJIOHFNWRI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: CIUIKZDMVPNTSP-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: LPHNTVVJNLEGGW-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.5, ALogP 3.58, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Cl
InChIKey: LCCRCPRIAOYATR-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.73, ALogP 1.73, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: SLDWPVIBJBOKJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(O)cc5O)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: MBMXSFUNVINDJT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 23260 nM (pChEMBL 4.630000114440918)
Descriptors: MW 649.75, ALogP 5.54, HBA 11, HBD 3, PSA 143.38, QED 0.13
Compound (SMILES): CC(CNC(=O)c1ccccn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SEMARRWDTRQENS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 3.04, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: PZNFZIIUVMUDFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.35, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: WASKPESMKKPPGO-PHYNJUQWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 571.69, ALogP 5.14, HBA 7, HBD 3, PSA 99.49, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CC=C(c3ccc(F)cc3)CC1)C2
InChIKey: DIULDFKKODRGEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.49, ALogP 3.51, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: VWQDLBTXNFBSBK-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.55, ALogP 1.12, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIKey: VNPLPOBHPAWICK-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: WBECKUWCFNXRGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)c2)o1
InChIKey: UXVMHWJFIGWLII-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIKey: VQICVPORQPLTMV-IKVATAHOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 761.72, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCOCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HQVIKGUAJCNEES-NBMHYIHFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.474 nM (pChEMBL 9.319999694824219)
Descriptors: MW 935.11, ALogP 7.59, HBA 11, HBD 4, PSA 190.35, QED 0.1
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Br)[C@@H]1CC2
InChIKey: FPINEFQCAFQWQM-VFJHMURJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 681.69, ALogP 7.2, HBA 4, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: KNCWYCRHGWGBLW-HWKANZROSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in HEK293 cells using dibenzylfluorescein as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIKey: RCOOUPCIIFDFER-GIICLEHTSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Induction of redissolving of aggregated alpha-crystallin B R120G mutant (unknown origin) incubated for 24 hrs by ThT-fluorescence based assay
Measurement: EC50 = 3116 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)c1
InChIKey: PYKPHKUGZMULMO-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 395.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCCCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: YWVNBTJFBFZDCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 523.69, ALogP 5.43, HBA 9, HBD 2, PSA 85.34, QED 0.33
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: RFFRTZXGUDBJNN-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 495.43, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.36
Compound (SMILES): CCC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: PVKYTTHZBVOPMK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)cc1
InChIKey: KZIBRANFIUFCCY-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based automated patch clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: MYWFFXDRJYVELL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.5, ALogP 5.14, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Oc4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: SUIKSXIBGPASQE-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 924.12, ALogP 9.4, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)cc3)[C@@H]1CC2
InChIKey: FAUACRDKXDRZHZ-BEFHDJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
InChIKey: NHMAKMLWAUSTMS-WVYXNTRSSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 586.76, ALogP 6.27, HBA 8, HBD 2, PSA 105.29, QED 0.24
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: QYOBBRSIUQCSCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 424.45, ALogP 3.64, HBA 4, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1
InChIKey: BZWCTAHNQXJHAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): O=c1c2nccn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1
InChIKey: UZAPAHIWOLYIFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.33, ALogP 3.19, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MUYSUNAYXFRSCD-ZGQNLQJXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 827.08, ALogP 1.76, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(Nc2cccc(N3CCCC3)c2)c1
InChIKey: KOFNITGIVOUJDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO-K1 cell membranes after 1.5 hrs by liquid scintillation counting assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 406.92, ALogP 6.33, HBA 3, HBD 3, PSA 56.4, QED 0.46
Compound (SMILES): CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: AUIRGOWAROZXCR-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/Cyclin-D3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 546.67, ALogP 5.64, HBA 8, HBD 1, PSA 75, QED 0.34
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)/C=C\CCCOc1ccccc1
InChIKey: QJWJOWYBUFPMFV-WFEQAXAMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.64, ALogP 6.15, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): N#Cc1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1C1CC1
InChIKey: PZZZRQOJGNDQJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 548.58, ALogP 4.69, HBA 10, HBD 3, PSA 147.67, QED 0.27
Compound (SMILES): CCCn1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O
InChIKey: UXDVXFZEKZMSQX-BVZFJXPGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.54, ALogP 4.88, HBA 6, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): N#Cc1cccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1
InChIKey: RAYLQRKSBHRPOJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.49, ALogP 2.55, HBA 9, HBD 2, PSA 126.23, QED 0.55
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1F)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: KTGRBNDUSNDAMR-HNLKLKQNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): CC(CCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)C(=O)O
InChIKey: HASKDUVBSFNKIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 5.49, HBA 4, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(F)cc3)cc2[nH]1)C(C)C
InChIKey: HBWWERPGGKWNQK-CTSHUCBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 850.01, ALogP 7.75, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): CCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: GLHLUQHSURPDFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 273.36, ALogP 3.09, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C)nc4ccccc34)c12
InChIKey: QNOGCBGJHNBSCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 449.51, ALogP 6.22, HBA 6, HBD 1, PSA 89.72, QED 0.34
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3ccc(C(N)=O)n3)c2)C1=O
InChIKey: GWFPIZIGIZUHPF-INIZCTEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified NIK (0.5 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl2, 2 mM dithiothreitol, 10 μM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 7 μg/mLADP antibody and 5 nM ADP-MR121 633 tracer. Reactions were quenched by the addition of 20 mM 2,2′,2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation at 633 nm with a Fluorescence Correlation Spectroscopy Plus reader (Evotec AG). Equilibrium dissociation constant (Ki) values for NIK inhibitors are calculated from plots of activity vs. inhibitor concentration using Morrison's quadratic equation that accounts for the potential of tight binding, and by also applying the conversion factor that accounted for competitive inhibition and the concentration of substrate used in the assay relative to its Michaelis constant (Km).
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 325.33, ALogP -0.69, HBA 6, HBD 2, PSA 114.34, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)c1
InChIKey: UASJJMJCPSGEMY-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 441.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccc(/C=C/c2ccccc2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: JUSSRAFAXFTZRJ-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.62, ALogP 6.13, HBA 6, HBD 2, PSA 93.06, QED 0.22
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(C(F)(F)F)c2)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: FMQVPNGZFBGFFN-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 379.45, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCO)c1
InChIKey: CDQMJQBQACODEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.48, ALogP 4.58, HBA 5, HBD 3, PSA 83.58, QED 0.35
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccc(C(=O)O)cc3)o2)c1
InChIKey: WLLPOQTXQFZNGT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCN(CCc3ccccc3)CC2)c(C)c1.Cl.Cl
InChIKey: CMFIQOOGQZGPGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2805 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.58, ALogP 3.87, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: BCNCPSDKLRPTET-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.62, ALogP 2.53, HBA 6, HBD 2, PSA 52.66, QED 0.7
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: BUNRFGAUXXGYQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 612.77, ALogP 3.87, HBA 9, HBD 0, PSA 91.34, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: FKWBPFZLNZBTPN-ROUUACIJSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.4, ALogP 2.66, HBA 5, HBD 4, PSA 138.95, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CCO)cc1
InChIKey: PHKYJIORMBYNFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 355.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 280.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 421.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C4CCC4)CC3)cc2)c1
InChIKey: OZZKDZOTEKSQCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 578.74, ALogP 3.46, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): O=C(OCc1ccccc1)N1Cc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: FUWNTUBEOVLTGS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2C receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.54, ALogP 4.4, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): Cn1c(-c2cccnc2)nc2c(NC3CCCC3)ncnc21
InChIKey: KDIBHOZUSSKCMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 294.36, ALogP 2.78, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
InChIKey: VQNZVGSJHAMMFA-SFTDATJTSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 521.31, ALogP 4.46, HBA 5, HBD 3, PSA 110.88, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.92, ALogP 4.95, HBA 5, HBD 1, PSA 83.64, QED 0.61
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)o1
InChIKey: UTXAVQIOXKJAGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: HIBLLKSICIFOKM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): NC(=O)c1cc2ccc(C(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: PAZIMPXGOOSMCS-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of recombinant human sPLA2-5 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.33, ALogP 3.77, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc(Cl)cc3)cc(=O)oc12
InChIKey: XOIJMYSTCXJAAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 293.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: CICKNGAWODWCEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.35, ALogP 2.49, HBA 5, HBD 1, PSA 79.94, QED 0.91
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1cccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)c1)C2
InChIKey: CPKIFBWRQMQOIR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as induction of IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(F)cc3)cc2oc1=O
InChIKey: GLKXOBLAWHPBQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.36, ALogP 3.22, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cnc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: MGMFNQOIEOVLEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.75, QED 0.54
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIKey: SPHBWOBLFQNTEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.15
Compound (SMILES): Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: RYIDVTZXCZJKOT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.75, ALogP 3.38, HBA 4, HBD 2, PSA 75.94, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccc(C(F)(F)F)c1
InChIKey: AKGPHACNOHCSEX-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): Cc1cnc2c(c1)CCC[C@@H]2N(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: RSENRXMUUIGFKE-QPPBQGQZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.59, ALogP 2.82, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC2CC2c2ccccc2)cc1
InChIKey: SASWVDSNDIXBIU-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mins by fluorescence based assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 4.57, HBA 3, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2cccc(O)c2)cc2[nH]ncc12)C1CC1
InChIKey: HCMVQAZIPLZCRY-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 PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccccc1CN1CCC(O)CC1
InChIKey: WVLFHLOAIDRNCV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B autophosphorylation at Thr232 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 = 132.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)n2ncnc2n1
InChIKey: GSLAMSZEEYMKPM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 490.88, ALogP 3.36, HBA 10, HBD 1, PSA 100.26, QED 0.46
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-CRPIZTHCSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YLPQMLSKPUQHLB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 543.55, ALogP 3.84, HBA 9, HBD 2, PSA 138.55, QED 0.36
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12
InChIKey: IZHWRLKLKIUFPI-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.5, ALogP 3.85, HBA 9, HBD 3, PSA 123.36, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIKey: UMKDVAXPKOOUDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.34, ALogP 2.3, HBA 6, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
InChIKey: MDLHQNNKYAWRKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.88, ALogP 1.45, HBA 5, HBD 4, PSA 121.52, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
InChIKey: AGQYRESFJMYAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 429.93, ALogP 3.53, HBA 4, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: LAOPBSKJOXMHRY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MMFRQRPLJPRESI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 291.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.11, ALogP 5.56, HBA 7, HBD 3, PSA 127.07, QED 0.24
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): COc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: IEEGOYJBQVMORS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 358.38, ALogP 1.15, HBA 7, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: UAZBFDJEBXWAOT-AOVWUHPVSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1165.41
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: PLKUAUPLKWGNNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.56, ALogP 2.04, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2CCCC3=O)cc1
InChIKey: OSAREFJMAAXDHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 291.33, ALogP 1.04, HBA 5, HBD 1, PSA 95.05, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YCDOKDADFOBKIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at mGlu6 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.34, ALogP 3.44, HBA 7, HBD 1, PSA 87.5, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XFVDAPQQKGNIQM-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1181.41