lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: CMJYPZQQLQOFCI-JTQLQIEISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.34, ALogP 2.42, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cc1cc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)ccc1OC(F)(F)F
InChIKey: XJVYACFTTVAAPS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 736.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.47, ALogP 4.72, HBA 5, HBD 1, PSA 96.38, QED 0.56
Compound (SMILES): COc1ccccc1C1C=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: SIPKBYBNIVYTBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SGYOIXNBCYRZBZ-WUBHUQEYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 550.66, ALogP 4.57, HBA 8, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C/c2ccc3ncoc3c2)C(=O)N1C
InChIKey: GUXARCGBVPDGMI-UVYNJXETSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.43, ALogP 2.65, HBA 6, HBD 1, PSA 79.96, QED 0.81
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Br)c[nH]c12
InChIKey: PBWSNWNCNXLSKA-CLBAZBJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 11.61 nM (pChEMBL 7.929999828338623)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
InChIKey: PLLUXUKFSITXBR-KXXVXRNASA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 nuclear export in human HeLa cells assessed as CRM1 depletion measured after 6 hrs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 504.71, ALogP 3.72, HBA 7, HBD 4, PSA 128.03, QED 0.17
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-UFTMZEDQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electric eel AChE assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCN(C)C
InChIKey: BKQWEZFPNVLUDW-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 527.66, ALogP 2.32, HBA 11, HBD 3, PSA 147.03, QED 0.32
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: CQDWLOZIRHMLIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) phosphorylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.63, ALogP 2.45, HBA 11, HBD 2, PSA 152.43, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
InChIKey: VJJHEKWIBTUWDR-ZYWWQZICSA-N
Target: mRNA cap guanine-N(7) methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O43148
Assay: Inhibition of N-terminal 6His-tagged human RNMT activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 574.62, ALogP 1.23, HBA 11, HBD 3, PSA 176.82, QED 0.28
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): COc1ccccc1C1CCN(C2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: LNIFIOVVISXXOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human cloned muscarinic M3 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.52, ALogP 2.9, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CN1CCC=C(c2n[nH]c3cc(F)ccc23)C1
InChIKey: YRFYGHFCSNGREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 231.27, ALogP 2.42, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCC1
InChIKey: JFWUGOKLYGJDSO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 230.27, ALogP 1.92, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: AQEMAIVZOAKYQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Biochemical activity: Assays for biochemical and cell based activity are known in the art, for example, as described in PCT publication WO 2007/002433, the disclosure of which is hereby incorporated by reference as it relates to such assays. For example, the biochemical activity IC50 values are determined with respect to inhibition of B-Raf V600E kinase activity or p-Erk kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested are diluted in dimethyl sulfoxide to a concentration of 0.1 mM. These are serially diluted 15 uL into 30 uL of dimethyl sulfoxide seven times in 96 well plates for a total of 8 dilution points, and for each dilution point 1 uL is added to a well of an assay plate. Plates are prepared such that each well in a 384 well plate contains 1 uL of compound in 10 uL volume with 0.1 ng Raf enzyme (i.e. any of B-Raf, c-Raf-1 or B-Raf V600E, Upstate Biotechnology or prepared by methods known to one of skill in the art), 50 mM HEPES, pH 7.0, 50 mM NaCl, 2 mM MgCl2, 1 mM MnCl2, 0.01% Tween-20, 1 mM DTT, and 100 nM biotin-MEK1 as substrate. The reaction is started with addition of 10 uL of 200 uM ATP (i.e. final 100 uM ATP). After incubation of the kinase reaction for 45 minutes at room temperature, 5 uL/well of Stop Solution is added (25 mM Hepes pH 7.5, 100 mM EDTA, 0.01% BSA with donor beads (Streptavidin coated beads, Perkin Elmer), acceptor beads (Protein A coated, Perkin Elmer), and anti phosphor MEK1/2 antibody (CellSignal), each at final concentration 10 ug/mL).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): COc1ccc2nc(-c3cc4ccc(N5CCOCC5)cc4oc3=O)sc2c1
InChIKey: LRIFNWCPFJDDLW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.45, ALogP 3.91, HBA 7, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-YUJZSFJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1150.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: MUSJREHTLVWNQZ-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nACh receptor expressed in Xenopus oocyte by voltage-clamp based electrophysiological assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1668.93
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: MQHGUIVIAMHZIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1C(N)=O
InChIKey: KDJZNFIQDMEGAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 426.48, ALogP 3.96, HBA 7, HBD 3, PSA 115.05, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCc1ccccc1
InChIKey: SQQOETQMUXTTJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.57, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: WKYYIJNBJSICFM-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.53, ALogP 3.5, HBA 7, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cc1F)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GIMVJRFIXCZNKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.57, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: NSGYGAIQPMBZCX-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.55, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: HMARPOKRBUHXRU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 24 hrs
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 625.69, ALogP 2.35, HBA 11, HBD 3, PSA 188.73, QED 0.13
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: VTRYSFDFIFLQHT-DWLFOUALSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 499.54, ALogP 2.29, HBA 11, HBD 4, PSA 158.03, QED 0.28
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCc1ccccc1
InChIKey: IYRLGWFUSFECMP-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2cncc(Br)c2)cc1F
InChIKey: HTYBNBXNIPTVEM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 277.1, ALogP 3.52, HBA 2, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): N#Cc1ccc(CCC(=O)NC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)cc1
InChIKey: XLVRVDHZIDRUAW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 3.83, HBA 4, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]-GABA uptake incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CC4)cc2)[C@H]1NC(C)=O
InChIKey: YRFGULNLJKZMEW-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 476.62, ALogP 4.4, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1ccncc1
InChIKey: VVFWWIMDNOGGLM-UHFFFAOYSA-N
Target: Multifunctional procollagen lysine hydroxylase and glycosyltransferase LH3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60568
Assay: Inhibition of human recombinant LH3 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 217.15, ALogP 1.79, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZSFJFWHLJJYXII-IUXPMGMMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal His-tagged human recombinant TRKC (507 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.38, ALogP 3.66, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2)N1Cc2ccccc2C1
InChIKey: JNZJGIJHTIKBID-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCc2ccccc2)cn1
InChIKey: DARDDSOTUUTCDQ-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged AspH (315 to 758 residues) (unknown origin) expressed in Escherichia coli by SPE-MS analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GYAIZZVMWJYEMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.61, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.67
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: MJETWLQSXDSPMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.46, ALogP 3.14, HBA 8, HBD 1, PSA 91.89, QED 0.69
Compound (SMILES): CCOc1nc(NC(CO)c2ccco2)ncc1Br
InChIKey: KXEWXBNKLWIBQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 328.17, ALogP 2.38, HBA 6, HBD 2, PSA 80.41, QED 0.85
Compound (SMILES): Cc1ccc(C)c([Se]C(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: YRMQTCWGULGUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.41
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(Cl)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KVYRATRIHSCQBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 656.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 498.89, ALogP 5.19, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RSJIYODUVAGVDD-KOMQPUFPSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 492.36, ALogP 5.41, HBA 5, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WSZZQXQESRBTRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C(C)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: SHMKAHZOTDZUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 499.52, ALogP 3.17, HBA 7, HBD 1, PSA 88.41, QED 0.54
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-VRAWNYFSSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8242 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BAJHLWMBZZZFOZ-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): Cc1ccc(-c2cc(N3CCC[C@@H]3C)c(N)nn2)o1
InChIKey: BADIIFQVRAAYOI-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): O=C(CCn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NO
InChIKey: ZLEQGSNTSDTFLA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.38, ALogP 1.3, HBA 6, HBD 2, PSA 93.33, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Br)cc3)c2)cc1
InChIKey: UHDJHYKLBYZQHK-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.33, ALogP 5.45, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O.c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIKey: GKFHDCZYJHUPEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293FT cells by beta-arrestin2 recruitment based BRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 502.8, ALogP 0.42, HBA 8, HBD 6, PSA 78.66, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1CC(N)=O)C(C)(C)C
InChIKey: WVSIAOYHEIZRMM-XYVJRHFASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 783.27, ALogP 1.91, HBA 8, HBD 6, PSA 234.17, QED 0.14
Compound (SMILES): CNc1ncc2cc(-c3cc(F)c(-c4cccc(C)n4)cc3F)c(=O)n(CCCCN)c2n1
InChIKey: NELFAFAXIZFQJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.49, ALogP 3.89, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(Cl)c(O)c2)n1
InChIKey: UUBPVUULNCOTKK-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 in HEK293 cells assessed as reduction in me3-SET level incubated for 3 days by Western blot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.95, ALogP 4.22, HBA 6, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(NC(=O)OC(C)(C)C)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: FUNXDKLHEOUJDS-MIQSGCGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.65, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCN(C)C(=O)C5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: CQSXCOJVRDNCPQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 516.69, ALogP 3.21, HBA 8, HBD 0, PSA 75.32, QED 0.53
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIKey: ANPNOSKPPVUFTH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of human SUV39H1 using Biotin-tagged histone H3 and 3H-SAM as substrate incubated for 1 hrs by TopCount scintillation proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.19, ALogP 3.23, HBA 5, HBD 2, PSA 97.22, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(C(F)(F)F)cc23)cc1
InChIKey: JPXQSNBBPBIYDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.38, ALogP 3.86, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DZDIOKWJLFYZDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-ZIQFBCGOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.3
Compound (SMILES): COc1ccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)cc1
InChIKey: OUKDOMCENIUHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase IV assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 337.14
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: RTVHWDDSELODJC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): O=C1CCCN1c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: ARFLRXNPEIKCGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.38, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2ccccc2c1
InChIKey: CISYTKIPJVVEHB-JTSJOTPCSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 742.78, ALogP 5.93, HBA 6, HBD 3, PSA 147.56, QED 0.17
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OFIZPJSKLVIVNG-HMMYKYKNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)C(=O)O
InChIKey: UJYWZNAMLZTPTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.41, ALogP 4.14, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: PYOHEUZJJMWWMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.55, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): FCCOCCOCCOc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: WDGXHNXDBPZJAN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.29, ALogP 4.44, HBA 5, HBD 0, PSA 53.47, QED 0.44
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2cccnc2c1)CC3
InChIKey: KHUCLHFXODHNCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.49, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(Cl)c1Cl)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZNTRQSRSBVJTIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 23265 nM (pChEMBL 4.630000114440918)
Descriptors: MW 686.5, ALogP 8.8, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(Cl)c1
InChIKey: CPGFSNUZSQCPLL-YDHLFZDLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 432.96, ALogP 1.65, HBA 5, HBD 4, PSA 130.39, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: JLPBQBHCLMXWOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 473.43, ALogP 5.06, HBA 5, HBD 2, PSA 96.55, QED 0.29
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: WBJZVUPGWANLHC-RIERNIPTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1ccnc2ccccc12
InChIKey: VKCGFPFUOZQWSP-VYRBHSGPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): COc1cccc(CN(CCCc2ccccc2F)C2CCC2)c1OCc1ccccc1
InChIKey: KZOIYQAEEQKJSB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of human BuChE using butyrylthiocholine iodide as substrate assessed as inhibition constant preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by by Lineweaver-Burk plot based Ellman's method
Measurement: Ki = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 433.57, ALogP 6.4, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1
InChIKey: JRUFBZGMCKTNQR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.43, ALogP 1.94, HBA 8, HBD 1, PSA 80.97, QED 0.86
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc(O)c3)O2)nc(N2CCOCC2)n1
InChIKey: WLWHYXDBZQLZLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(c1)sc1nncn12
InChIKey: OSXXJJFPJYFCPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 203.27, ALogP 2.56, HBA 4, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cncc(-c3ccc(F)cc3)c2)cc1F
InChIKey: OHVWXVDXHOPOLT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human NCI-H295 cells incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.29, ALogP 4.57, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): COc1ccc2sc3nncn3c2c1
InChIKey: FEDGPCZYTWHFKH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 205.24, ALogP 1.95, HBA 5, HBD 0, PSA 39.42, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)nc2sc(-c3cc[nH]n3)nc12
InChIKey: ZYOSYPWTRUISOS-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.5, ALogP 2.88, HBA 8, HBD 1, PSA 99.95, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(Br)o2)C1
InChIKey: STSCRAGBCYODMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of PARP5A (unknown origin) using biotinylated NAD+ as substrate by luminescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 549.36, ALogP 3.92, HBA 7, HBD 1, PSA 109.91, QED 0.36
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: WGYGPIXPXCENCU-ZDUSSCGKSA-N
Target: Serine hydroxymethyltransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P34896
Assay: Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 461.5, ALogP 1.44, HBA 8, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: DCXHHJBCXOPIDF-UDPZDISYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2118.51
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1ccc3c(c1)CCN3Cc1ccc(F)cc1)C(=O)C2
InChIKey: KOMNRJZNTBOCLX-OPEAARRCSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1800.1 nM (pChEMBL 5.75)
Descriptors: MW 456.58, ALogP 4.53, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: WIRYPTJCDMKAIN-OWBHPGMISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2-alpha2 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.7, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: DGDUGLCJDSJQMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 by fluorescence microplate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 757.33, ALogP 7.3, HBA 10, HBD 1, PSA 99.57, QED 0.2
Compound (SMILES): O=c1[nH]cnc2ccc(CCc3ccccc3)cc12
InChIKey: FLZMECRIDUHSRV-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 250.3, ALogP 2.71, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): O=C(NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZOLIYHKIBNXSAZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 481.38, ALogP 5.92, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1
InChIKey: NFYDBBVZKANMEX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.47, ALogP 2.47, HBA 8, HBD 1, PSA 80.97, QED 0.84
Compound (SMILES): C[C@](O)(Cn1nnc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JUVPJJYIDIDMKW-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: HFTWJOGNIDLGNZ-ITJSPEIASA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 597.76, ALogP -1.3, HBA 7, HBD 9, PSA 250.49, QED 0.05
Compound (SMILES): CC(C)c1cc(N2CCOC[C@H]2C)c2nc(-c3cc[nH]n3)sc2n1
InChIKey: JPFADEFOCKMBBZ-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.46, ALogP 3.43, HBA 6, HBD 1, PSA 66.93, QED 0.79