lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-flumazenil from human GABA-A receptor alpha1beta2gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1ccccc1C1CN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIKey: DQSXWFXXXZOVAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1
InChIKey: HGOHDFROFYUEBK-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.59, ALogP 7.34, HBA 5, HBD 1, PSA 63.69, QED 0.22
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccccn1
InChIKey: WSSGGWJDFPMJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCOC(C)C)C1=O
InChIKey: ZQKONJDKUPQIRR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.39, ALogP 3.17, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: ZSOHVWILRHPULK-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.98, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)N(C)C)cc1
InChIKey: NFEJTWLAGMQEHL-RRPNLBNLSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 556.71, ALogP 5.03, HBA 5, HBD 1, PSA 91.31, QED 0.38
Compound (SMILES): Cl.Fc1ccc(Cl)c(OCCNCc2cccc(Cl)c2)c1
InChIKey: ZDAMJJLTDPKGQL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 314.19, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1ccnc1CN3S(C)(=O)=O
InChIKey: SAHLWKITOGRFIY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.51, ALogP 3.68, HBA 6, HBD 1, PSA 97.44, QED 0.49
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-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 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCCCCNCCCCNC(=N)N)(C3)C2.Cl
InChIKey: DYBVLSNEJKHURS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat brain GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.59, ALogP 2.96, HBA 3, HBD 5, PSA 85.96, QED 0.22
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(S(C)(=O)=O)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cn1
InChIKey: PKQHIVDUFZWMMH-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 723.86, ALogP 3.95, HBA 11, HBD 2, PSA 168.3, QED 0.22
Compound (SMILES): CCCc1cncc2c1CC[C@@H]1CNCCN21
InChIKey: VYXNIKAQYHJXKC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: JAKWUGLUSDOLNE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): Cn1cncc1C(O)(c1ccnc(C(F)(F)F)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: XCQNRTOVPWROJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 529.35, ALogP 6.64, HBA 5, HBD 1, PSA 63.83, QED 0.27
Compound (SMILES): O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
InChIKey: PAFLSMZLRSPALU-MRVPVSSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.17, ALogP 0.09, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIKey: DRWIDCWXXLOIMG-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE6C expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 374.47, ALogP 4.05, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: PFNFWIPUTVTNTL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki > 37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 366.42, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: VMZFKKBREQXYCR-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.49, ALogP 3.66, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CNC2(Cn3cnc4cc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ccc43)CC2)C1
InChIKey: IFHLOQVIDHEHNR-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 999.64, ALogP 9.18, HBA 12, HBD 3, PSA 151.73, QED 0.07
Compound (SMILES): CCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ABAKEZMBVCLREC-KGPNTHSWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1487.84
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCS)ccc34)n2)cn1
InChIKey: XVKMYLMSWNIAHF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.58, ALogP 3.75, HBA 9, HBD 1, PSA 84.06, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccc(F)cc1
InChIKey: SQIYXUFGUUTNPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 452.51, ALogP 4.09, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XMDFFLGMSCXCQA-XPWALMASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2CCO)CNC3=O
InChIKey: OCMCHCVNRKLMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of recombinant GST-tagged full length human MLK2 KD/LZ expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.5, ALogP 4.59, HBA 4, HBD 3, PSA 79.28, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: XAVUUMXOBISVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 731.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: ASSDKAOEJMKTBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 548.04, ALogP 3.96, HBA 8, HBD 1, PSA 124.43, QED 0.37
Compound (SMILES): O=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: UOXQKFLDAXTYKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 533.44, ALogP 4.28, HBA 5, HBD 2, PSA 94.91, QED 0.56
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: PWTPFCZIUPMVTG-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cnccn3)c3ccccc3n2)c1
InChIKey: QDODJLGZFKWWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR d746-750/T790M/C797S mutant using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5cccc(OC)c5)C3O4)cc2)cc(OC)c1
InChIKey: ZUZIZHOCOWBFKN-BQYQJAHWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 1248.48 nM (pChEMBL 5.900000095367432)
Descriptors: MW 612.7, ALogP 6.45, HBA 8, HBD 1, PSA 100.52, QED 0.16
Compound (SMILES): COc1ccc(-c2c3c4cc(O)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: MCNGPKJSANQWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C-terminal residues) (unknown origin) preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 249.1 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: QDTWVGMVXSUFAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.55, ALogP 3.01, HBA 6, HBD 3, PSA 121.87, QED 0.29
Compound (SMILES): C[C@@H]1[C@H](O)c2ccccc2CCN1CCCCCc1ccccc1
InChIKey: SRXOVLQVRFBFFQ-GCJKJVERSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 323.48, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cccc(O)c3)nc2c1
InChIKey: CVWRFNCOSFVFCE-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.29, ALogP 5.91, HBA 5, HBD 2, PSA 84.59, QED 0.4
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1
InChIKey: LRGMTHXZJBREJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 402.36, ALogP 3.68, HBA 6, HBD 1, PSA 104.45, QED 0.56
Compound (SMILES): Cc1ccc(C2CN(C(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIKey: VMQYXTUPRJQASQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl
InChIKey: BTSHMWHJJDABNI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: KWQYMULPFBKJHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 581.68, ALogP 4.38, HBA 9, HBD 4, PSA 155.59, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OIYYXEBKWAWQQR-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1459.79
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(-c5ccc(OC)cc5)cc4[C@H]3CC[C@@]21C
InChIKey: WUNRCRRAPBQORR-WRHIHAPESA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 incubated for 25 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 402.53, ALogP 5.29, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): CCNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: AGVJHFPAJUYTNV-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CCC2
InChIKey: XUTYCDDDHNLXNF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 360.89, ALogP 4.13, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: LIMVHYLYRVXWQG-CMDGGOBGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 59.71 nM (pChEMBL 7.21999979019165)
Descriptors: MW 604.68, ALogP 6.99, HBA 7, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UARBQYKTGNWZBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.87, ALogP 4.38, HBA 3, HBD 1, PSA 41.03, QED 0.76
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3ccc(Cl)cc32)cc(C)c1F
InChIKey: HQRYJQRNCCMWFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.88, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)NCc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: URBHWTJEDKTPDV-FFBWBZOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.72, ALogP 5.35, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: MJTPMHFMIZNDEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 3, PSA 125.37, QED 0.37
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)N)c(C(F)(F)F)c2)c(F)c1
InChIKey: KMHRABISHFQKDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.51, ALogP 5.06, HBA 4, HBD 3, PSA 97.21, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1
InChIKey: UTEIFKCBKHHRHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.63, ALogP 3.22, HBA 6, HBD 0, PSA 90.89, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccn(Cc4ccc(F)c(F)c4)n3)no2)cc1
InChIKey: HQIBYGBXHLZFED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 5.05, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O
InChIKey: GRNXSAGOHFXPSU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.49, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccncc4)c3n2)CC1
InChIKey: FKIBBDRNAPMRPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2c(C)cc(C)cc2C)CC1.Cl
InChIKey: GYTCDYBYSPYDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 368.52, ALogP 4.21, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)O)C5)ncc3F)cc2n1C(C)C
InChIKey: KWESYRXPESJXDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 355.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 507.55, ALogP 4.06, HBA 8, HBD 2, PSA 109.06, QED 0.42
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)cc1
InChIKey: VSTUWRQZHQVVOB-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.73, ALogP 6.86, HBA 7, HBD 2, PSA 93.15, QED 0.17
Compound (SMILES): Clc1cccc2nc3n(c12)C[C@@]1(CN2CCC1CC2)O3
InChIKey: YGWLMJHGCHZIHA-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): CC(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIKey: WRFJDQORFJWCDD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 303.81, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)cc1
InChIKey: XZPYWTFDULVLJE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 373.46, ALogP 3.68, HBA 5, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccc(F)cc2)c(-c2ccccc2)c1C(F)F
InChIKey: RJAGHFCAXLPKOE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: JZQCGQXYCJPQBB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.44, ALogP 4.24, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: DTFUIRUIMNPBCM-HTXNQAPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 199.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 685.87, ALogP 7.33, HBA 9, HBD 2, PSA 124.04, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
InChIKey: FBNRMKHUDIPAGQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.7, HBA 5, HBD 2, PSA 84.14, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: UQHZUHJSKSFGSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 3755 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CC(C)(O)CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: RHLFGMGTNLPFMT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2cc(CCc3ccc4c(c3)N(C3CC3)CNS4(=O)=O)ccc21
InChIKey: TVWVZMLPANTKEA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.61, ALogP 1.91, HBA 6, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): COC(=O)CCc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: JYYKAPLKPNEVIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of CMV-fused PPARdelta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.43, ALogP 4.34, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): Nc1nc(N2CCN(C(=O)Nc3cccnc3)CC2)c2ncsc2n1
InChIKey: FLEPMDMQZVIRIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.42, ALogP 1.42, HBA 8, HBD 2, PSA 113.16, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)n3)cc2)CC1
InChIKey: UDIWXUOPQVVEDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 591.69, ALogP 5.03, HBA 9, HBD 3, PSA 112.54, QED 0.24
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIKey: RFAHQIDQLYBZIO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.47, ALogP 3.7, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Clc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AHQGXNOGLWRAMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 513.98
Compound (SMILES): Oc1ccccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: LTMZODDNOIYYSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1
InChIKey: NLOWLWKVYRTJGB-OZNIXHKMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.69, ALogP 5.42, HBA 5, HBD 1, PSA 82.44, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)NN)cc3)nc2c1
InChIKey: ISRDTKJOCQQYNW-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.33, ALogP 4.81, HBA 6, HBD 3, PSA 119.48, QED 0.2
Compound (SMILES): COc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MCIONIFRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition measured after 30 mins by fluorescence spectroscopic method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc(N(C)C)cc3)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: GIXQKXQQOMPHPJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 497.68, ALogP 7.97, HBA 5, HBD 0, PSA 47.36, QED 0.15
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: PBRHWMDJSZEWLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 659.55
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: WMPTZMARAYBKFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 306.34, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCTVTYJFSKGOLP-MRBSGALFSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1647.98
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)c3ccc(I)cc3)cc12)C(=O)O
InChIKey: BENVRUSKAIOVEH-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 628.47, ALogP 4.38, HBA 6, HBD 3, PSA 142.78, QED 0.25
Compound (SMILES): S=C=NCCCCCCCCCCc1ccccc1
InChIKey: YBYYJVWCELMDBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.46, ALogP 5.45, HBA 2, HBD 0, PSA 12.36, QED 0.3
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: UNZSRHGCDYYXCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.54, ALogP 4.04, HBA 4, HBD 0, PSA 80.54, QED 0.58
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1Cl
InChIKey: LPFVSKUSIPLIJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(c4)OCO5)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: QXMPFULBALJFJX-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 673.8, ALogP 5.48, HBA 9, HBD 2, PSA 125.57, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC4CCC3(C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: WIYXXXURJLHAGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.66, ALogP 7.24, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nn2)CC1
InChIKey: DRMSOWKGUXWJOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2429.5 nM (pChEMBL 5.610000133514404)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(I)c(-c4ccccc4C)c3c2)cc1
InChIKey: MFODLISNZZYREI-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.49, ALogP 6.92, HBA 5, HBD 1, PSA 63.69, QED 0.17
Compound (SMILES): Fc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1
InChIKey: TYTKIWCNOHDDQX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 481.44, ALogP 2.95, HBA 9, HBD 2, PSA 109.67, QED 0.37
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GCTKTFKNHOBZCQ-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 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.41, ALogP 4.66, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(=O)ccc2c1
InChIKey: LOUXUHOSYWFSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5cccc(OC)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: YMQILEPZVWXOOS-ULBMYSQZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma 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 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3oc12)C(C)(C)C(CO)O4
InChIKey: DGPPUQGDNLFZCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using P-NPP as substrate after 10 mins by Dixon plot analysis
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 358.35, ALogP 2.4, HBA 7, HBD 3, PSA 109.36, QED 0.6
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6