lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCc1ccc(C(=O)NC(=[Se])Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYOGNDLOWBFNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 734.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.49
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)CC1
InChIKey: RURAFMHXRRFIKR-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.38, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)cc1
InChIKey: WHEKFQIZJBDQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.45, ALogP 0.29, HBA 6, HBD 2, PSA 138.96, QED 0.47
Compound (SMILES): CCC(CC)c1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: IOPWDZODVKYZNG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.36, ALogP 6.84, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): C[C@@]1(/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2CC[C@@H]3COC(=O)[C@H]3[C@]2(C)CC[C@H]1OS(C)(=O)=O
InChIKey: YKHRRKZHRRFMAE-QFZSRAJMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.63, ALogP 5.25, HBA 6, HBD 0, PSA 82.56, QED 0.4
Compound (SMILES): CCCCCC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: HYQAPXLAKCEYCF-WIGIVBSYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 440.63, ALogP 7.81, HBA 2, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(C[C@@H]2C[C@H]2c2ccccc2)CC3)c1
InChIKey: YXYBIBXEAJZXHD-CSRPUQRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.5, ALogP 4.05, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XVSGXONVJHRWBK-VNHOCEMUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 988.18, ALogP -2.41, HBA 13, HBD 11, PSA 373.51, QED 0.08
Compound (SMILES): CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(C)(O)C3)c2[nH]1
InChIKey: PSWIJUOHBAWLCU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.33, ALogP 2.98, HBA 4, HBD 2, PSA 75.94, QED 0.88
Compound (SMILES): CCNc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1OC
InChIKey: NDKWTLHRUYMVIA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 500.53, ALogP 4.82, HBA 7, HBD 2, PSA 102.44, QED 0.36
Compound (SMILES): O=C1C/C(=N\Nc2nc(-c3ccccc3)cs2)c2ccccc21
InChIKey: FMTRVOUWSSNUPE-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: EC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 319.39, ALogP 4.21, HBA 5, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(CCO)C(C)C
InChIKey: CDLNQUHBEVLBIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.11, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CC(C)c1ccc(/C=C/c2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: BAVDRDNQMATTKU-VMPITWQZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.39, ALogP 3.48, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(C#N)cc4)cc3c21
InChIKey: WWUANJRPVQBNTL-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.43, ALogP 5.27, HBA 5, HBD 0, PSA 67.39, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: PSVTZBLEFONQPD-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.46, ALogP 6.61, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccc(Cl)cc1
InChIKey: DUAOPYOSTNISLM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.72, ALogP 2.77, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): Cc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)n1
InChIKey: FDJSTRBHDCPCBS-YWZLYKJASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.49, ALogP 4.79, HBA 6, HBD 1, PSA 78.26, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of KCNQ2/3 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](C)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: UTUIDOAJVKTSNZ-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.96, ALogP 7.13, HBA 4, HBD 3, PSA 73.83, QED 0.26
Compound (SMILES): NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1c[nH]c3ccccc13)C2
InChIKey: JSGCPWMOHCOCSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.13, ALogP 5.12, HBA 5, HBD 5, PSA 132.35, QED 0.17
Compound (SMILES): C[N+]12CCCC1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Cc1sc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: AATRVZNCPJUBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 792.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.39, ALogP -0.41, HBA 8, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HKXVKUOGCLJVEZ-GIDUJCDVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(C(C)(C)O)cc3)c2c1N
InChIKey: PJXNURTZXLFYKT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.67, ALogP 5.8, HBA 7, HBD 2, PSA 95.09, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCN1CCCC1
InChIKey: TZUVDPNIKKXCNG-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 35130 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.46, ALogP 3.82, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KFDCYJJBHQQPCL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.56, ALogP 6.71, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): CC(O)(c1cncc(-n2ncc3cc(F)ccc32)c1)C(F)(F)F
InChIKey: AFXQEVIJSSUTLL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.26, ALogP 3.33, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)CC)c2c(c1)C(CC#N)(OC(=O)CC)C(=O)N2
InChIKey: BERGREMVRYUFJV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 2.4, HBA 6, HBD 3, PSA 137.39, QED 0.62
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: LDKMYXVTHNNGBM-PPYJAVFUSA-N
Target: Mu opioid receptor-like OR2 (SINGLE PROTEIN), Danio rerio
UniProt: B8JHS2
Assay: Displacement of [3H]DPN from zebrafish mu opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 953.03, ALogP -5.56, HBA 19, HBD 13, PSA 375.48, QED 0.06
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: ULYXSNVEHKBRQG-AABGKKOBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.54, ALogP 3.79, HBA 4, HBD 2, PSA 64.71, QED 0.53
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RQNCNKMRDVOARP-HECZBFAXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.58, ALogP 4.17, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: MKXADBVXOLKOMO-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 758.95, ALogP 1.63, HBA 8, HBD 7, PSA 210.05, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCN(C)CC3)ncn2)CC1
InChIKey: ZGVBLQNMMAGUTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 616.09, ALogP 5.04, HBA 7, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): CC(C)Oc1cc(-c2ccc(F)cc2)c(C2CC2)cc1CN1CC2(CC(N3CCC(C)(C(=O)O)CC3)=NO2)C1
InChIKey: HZUSGIIHZHENAB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 535.66, ALogP 5.63, HBA 6, HBD 1, PSA 74.6, QED 0.5
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: HLKIWJNLTMGQET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosphorylation at Thr69/71 at 1 uM after 1 hr by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.47, ALogP 5.35, HBA 3, HBD 3, PSA 77.59, QED 0.35
Compound (SMILES): O=C(CCC#Cc1ccccc1O)NC1=C(C(=O)O)CCCC1
InChIKey: VQCCMDSEWPNDQX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.35, ALogP 2.55, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: OYJHLBDEBCETOE-JLHYYAGUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.62, ALogP 4.18, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: LVGONHNCUNBLGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.52, ALogP 5.02, HBA 5, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CC1CCc2c(sc3nc(-c4cccc(O)c4)[nH]c(=O)c23)C1
InChIKey: LMVUYWDBJUNWTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.48, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IUEWXNHSKRWHDY-XYPYZODXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.42, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: PZBARTUEWCQNSN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 256.31, ALogP 2.73, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1
InChIKey: BEBUKYWOUXBVEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CNC1CCN(C(=O)CN(c2ccc(C#N)cc2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: GICVNMFFKQCJLA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.54, ALogP 2.27, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: CXIAQODEXQORTN-NRFANRHFSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 572.74, ALogP 3.91, HBA 11, HBD 2, PSA 124.81, QED 0.29
Compound (SMILES): O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)ccc12)C1CC1
InChIKey: YGORVQBWFLTOJJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.24, ALogP 5.56, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: LYSUCVDWBYXOKH-HFTQHKIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.5, ALogP 3.38, HBA 7, HBD 1, PSA 93.17, QED 0.57
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(O)cc3)c3cccnc3n2)c1
InChIKey: BUDGFSHXCGLJRQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.37, ALogP 4.15, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCCS(=O)(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: GLYTYXODQBRXTD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 653.73, ALogP 5.51, HBA 9, HBD 2, PSA 119.75, QED 0.14
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: YUSNFTGATCSSBA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 398.47, ALogP 3.45, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): COc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: GMYSFJMNCGXIPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.48, ALogP 1.95, HBA 4, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2OS(=O)(=O)c2ccc(CCC)cc2)cc1
InChIKey: NNBIFSZWBYQILY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 556.66, ALogP 5.54, HBA 8, HBD 0, PSA 116.95, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(F)cc3F)c2s1)NO
InChIKey: OYSCDGIQONZRML-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 99.87 nM (pChEMBL 7)
Descriptors: MW 449.48, ALogP 4.5, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])ccc1O)C(=O)O
InChIKey: GBFQHFLUHMIZDO-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.22, ALogP 0.36, HBA 7, HBD 5, PSA 184.22, QED 0.27
Compound (SMILES): CC(C)c1nc(N)n2c1C(Cc1cccc3c1OCO3)CCC2
InChIKey: VDCLREYSLXKWQN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 methylation measured after 48 hrs by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 3.44, HBA 5, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=O)c2ccc(C(=O)NC3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: RNVIWNVYVQASOF-XSSUDMEMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1095.4
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45
Compound (SMILES): CNC(=O)n1ncc2nccc(Nc3cc(-c4cc(F)ccc4F)ncc3C)c21
InChIKey: GKLQGFLTBRUPTD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.39, ALogP 4.01, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): C[C@@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIKey: WGQWOKFBEZMDRZ-MOYYISEASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 509.59, ALogP 4.86, HBA 6, HBD 1, PSA 78.57, QED 0.4
Compound (SMILES): Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O
InChIKey: OHVGMQWGTYKZJL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.72, ALogP 1.64, HBA 5, HBD 2, PSA 72.94, QED 0.88
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(O)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1.CS(=O)(=O)O
InChIKey: SYPFFEOUERMMPS-FSNVIXNCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 605.71, ALogP 3.13, HBA 8, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): CCCc1nc2cc(-c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MYCSLYHBCNPHMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481, ALogP 7.72, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): O=C1NC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: AXASLJDRTUFIFO-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): C[C@H](NC(=O)C1CCN(C(=N)N)CC1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LAGQZYWTEZAJHH-PUIZYEDGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 897.1, ALogP -1.25, HBA 11, HBD 12, PSA 326.91, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: YVIRRQDZMKKAFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 26250 nM (pChEMBL 4.579999923706055)
Descriptors: MW 530.56, ALogP 3.1, HBA 8, HBD 2, PSA 146.52, QED 0.23
Compound (SMILES): Cc1cccc(N(CCC(=O)O)C(=O)c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2F)n3C)n1
InChIKey: ICZYQAGHKWASMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.54, ALogP 3.43, HBA 7, HBD 4, PSA 150.22, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: ZFXOHFRQLPKQTM-FZZULVBXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 590.04, ALogP 4.51, HBA 9, HBD 4, PSA 168.81, QED 0.25
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: ZXFIPDSZKYQWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 588.64, ALogP 4.56, HBA 11, HBD 1, PSA 109.26, QED 0.36
Compound (SMILES): O=C1C=CC(=O)C(OCc2ccccc2)=C1
InChIKey: CPALWLWBOQLOIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 214.22, ALogP 1.8, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): CCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: ZSNYKFSFDFSTIU-CPWZVOFUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 1020.25
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1
InChIKey: SUHWFUUGWZESRF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.43, ALogP 4.93, HBA 4, HBD 1, PSA 38.56, QED 0.56
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1
InChIKey: AEZNBDUDPANFNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.56, ALogP 6.2, HBA 8, HBD 4, PSA 120.93, QED 0.16
Compound (SMILES): Brc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: HKVRTEUHJILCEY-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.22, ALogP 3.68, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: JAYDVZRWHNRTIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 8008 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.46, ALogP 5.76, HBA 3, HBD 3, PSA 65.63, QED 0.36
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)CCO2.Cl
InChIKey: JBQKYBXXAWGLHN-CVDVRWGVSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 564.6 nM (pChEMBL 6.25)
Descriptors: MW 297.37, ALogP 3.91, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZDDGEKCFSKEAJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 477.38, ALogP 6.2, HBA 3, HBD 0, PSA 15.71, QED 0.4
Compound (SMILES): CCCCN(CCC)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: XZUWJVJVVBARGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 415.58, ALogP 4.17, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O
InChIKey: PNWDQZAYKCIQKW-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 424.5, ALogP 1.39, HBA 8, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): CCOC(=O)C(=O)CC(=O)c1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: YDDKHTAXZHONFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer after 40 mins by ELISA
Measurement: IC50 = 5864 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.42, ALogP 3.59, HBA 9, HBD 1, PSA 131.27, QED 0.23
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: BDJBAMOTTYYCEK-RXFWQSSRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC)C(=O)OC
InChIKey: HEJOBUONBHKGMA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.79, ALogP 6.56, HBA 6, HBD 2, PSA 89.79, QED 0.23
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1F.Cl
InChIKey: HBURBXRFRDQTNK-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 303.35, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12
InChIKey: TUNLMVOWHTWZFQ-CYBMUJFWSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.32, ALogP 3.58, HBA 8, HBD 2, PSA 123.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CSCCC3=O
InChIKey: ANWFMSNEFQHMHF-NYZNZKEXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1913.38
Compound (SMILES): Nc1ncc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1
InChIKey: VMDMUBRVPZAFNE-LRYVRFSDSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.26, ALogP -0.21, HBA 7, HBD 5, PSA 159.76, QED 0.45
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(CC(=O)O)C(=O)O)c([N+](=O)[O-])c21
InChIKey: JKHYUZGVNCSNRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411.3, ALogP 1.11, HBA 8, HBD 4, PSA 189.07, QED 0.36
Compound (SMILES): COC(=O)[C@]12CC[C@@H](/C(C)=N/OC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GPVVHWRHADOYCG-QZVHHEKXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 571.8, ALogP 7.11, HBA 7, HBD 0, PSA 91.26, QED 0.15
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@]2(c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)OC[C@](OC(F)F)(O2)[C@H]1O
InChIKey: GAXNLFIBLXVNHM-MBIDVBTESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 528.93, ALogP 2.72, HBA 8, HBD 3, PSA 106.84, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIKey: CLDNGVXOQQESLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.6, ALogP 5.62, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(C(=O)N(C)c1nccs1)CC(=O)N2
InChIKey: JJOXJTRSCSUYCV-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 3304 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.44, ALogP 1.39, HBA 9, HBD 2, PSA 134.58, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cn[nH]c4)cc3n2)C[C@H](C)O1
InChIKey: YRPDWNZVIMJOIQ-BETUJISGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)n(C)c2ccsc12
InChIKey: BVPSIDMJYAQEFA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 3.8, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cl.Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(CCOc3ccc5ccccc5n3)CCO4)cc2)cc1
InChIKey: DSFSVDCNZNZMEJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.75, ALogP 7.06, HBA 6, HBD 1, PSA 81.12, QED 0.19
Compound (SMILES): CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O
InChIKey: FWCVZAQENIZVMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 15 mins
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): COc1nc(C2=NOC[C@H](c3cc4ccccc4o3)N2)ccc1-n1cnc(C)c1
InChIKey: YOJYAOMAAVBZQG-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 389.42, ALogP 3.35, HBA 8, HBD 1, PSA 86.7, QED 0.58
Compound (SMILES): Oc1cccc(CNCc2cc3ccccc3[nH]2)c1
InChIKey: CMTKKGNJIPWMGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 252.32, ALogP 3.16, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): Cc1noc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)n1
InChIKey: CPSTWDSJYKRSHU-UNIVCBNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.42, ALogP 6.19, HBA 5, HBD 1, PSA 71.26, QED 0.44