lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: KZZVYUYRNIMTBP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 420.5, ALogP 2.96, HBA 6, HBD 3, PSA 112.66, QED 0.4
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NIVPRDQNUQIPLN-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 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: AQPNNVXYZUBJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.49, ALogP 5.11, HBA 5, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC)C(=O)O
InChIKey: HRSDMTQVYPYGBB-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.76, ALogP 6.47, HBA 5, HBD 3, PSA 100.79, QED 0.23
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)nnc1-c1ccncc1
InChIKey: VZALQQCVHAISSG-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): COC(=O)C1=C(Nc2ccc(OC)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ZSLAKNCYGKWXPH-YBEGLDIGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 391.38, ALogP 3.01, HBA 7, HBD 2, PSA 102.54, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OC(C)C)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
InChIKey: GFUUKEKKXHMNBY-LKTXNROYSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 482.93, ALogP 2.89, HBA 7, HBD 3, PSA 97.61, QED 0.56
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIKey: CFOBSDBTRZXUQZ-AIFCEMJISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.55, ALogP 4.81, HBA 4, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(C(F)(F)F)ccc23)n1
InChIKey: YGPITHSBBNGQPD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.36, ALogP 4.7, HBA 4, HBD 1, PSA 67.49, QED 0.54
Compound (SMILES): CO[C@H](CNc1nc(C[C@@H](C)c2ccccc2)nc2sc(C(=O)O)c(C)c12)c1ccccc1
InChIKey: CEJBTTPBHVWKOC-OXQOHEQNSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.59, ALogP 5.84, HBA 6, HBD 2, PSA 84.34, QED 0.33
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)cc4)cc23)CC[C@]1(C)N
InChIKey: BMXQAKOQKCSXGC-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): CN(C)Cc1c(C(=O)Nc2ccccc2)n(C)c2ccsc12
InChIKey: PQPAUOWISKGHMP-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 313.43, ALogP 3.55, HBA 4, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): Cc1cnc(C)c(OCCC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)n1.Cl.Cl
InChIKey: XIBWYNWMSDTJDI-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 573.73, ALogP 5.92, HBA 7, HBD 1, PSA 94.01, QED 0.29
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CCC1CCC1
InChIKey: JQXKWXCLIPIEBH-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.57, ALogP 5.16, HBA 4, HBD 1, PSA 41.29, QED 0.59
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: UPJWMOACSFFYFG-DGHBBABESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 450.44, ALogP 0.14, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): Cc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C
InChIKey: DGOOMXWGVRIBFP-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(Cl)cc1
InChIKey: XWFPRLMZQYWIME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.96, ALogP 4.66, HBA 6, HBD 1, PSA 86.63, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: RTVGBVGLZQPRIH-BZCILRKHSA-L
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 815.96, ALogP 8.65, HBA 9, HBD 6, PSA 218.38, QED 0.02
Compound (SMILES): N#Cc1cccc(CCN(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1
InChIKey: ZJNOFVWBFPLUNA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.4, ALogP 3.34, HBA 7, HBD 0, PSA 95.06, QED 0.63
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)C[C@H]1C[C@@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: VBYHBAALBWKRHH-VFHHBZAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NC1CCCC1)C3
InChIKey: OBVONQGFEWZXNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 459.62, ALogP 5.06, HBA 6, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: BIIFFVLUGVJJJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1O
InChIKey: IFJVUYVEYQYSAY-GIJQJNRQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 324.3, ALogP 2.55, HBA 5, HBD 3, PSA 120.62, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZSFIFKGBBGRAMV-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1232.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NNc4ccccc4)c(C)n(S(=O)(=O)c4ccc(OC)cc4)c3c3ccccc23)cc1
InChIKey: OJVWRDIHRMOSNC-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 670.77, ALogP 5.91, HBA 9, HBD 3, PSA 144.83, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21
InChIKey: FIUWNNXHWOQZGO-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 339.39, ALogP 2.81, HBA 6, HBD 0, PSA 77.14, QED 0.84
Compound (SMILES): CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: VFHCSNDHEQBRLY-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2ccncc2)s1)c1c(F)ccc(O)c1F
InChIKey: BVGMSNSBQLORRI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.32, ALogP 4.02, HBA 4, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): COC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: PBKZTIZUVZPBPS-LEIGURAJSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 451.58, ALogP 5.51, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccc(F)c3ncnn23)cc1
InChIKey: VDEJBLBRHLAUSN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 238.22, ALogP 2.41, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCOP(N)(=O)N(CCCl)CCCl)cc23)c1
InChIKey: NWQZWJNXAGKRAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.4, ALogP 5.38, HBA 6, HBD 2, PSA 102.6, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3cccnc3)c(O)c1C2=O
InChIKey: AHQCCRJAPLOMBQ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.33, ALogP 2.95, HBA 6, HBD 3, PSA 107.72, QED 0.49
Compound (SMILES): S=C(NNC(=S)NC1CC2C=CC1C2)Nc1ccc(Br)c(Cl)c1
InChIKey: GAQHIVHFFHJUMD-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.81, ALogP 3.73, HBA 2, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C1=O
InChIKey: NAOHACOGOVIZIY-ABPFYNCLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 920.09, ALogP 2.91, HBA 7, HBD 9, PSA 250.5, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NPUIFFLGPCSFIU-DTHCQXTISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 2128.6
Compound (SMILES): CC(C)CCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JFZKGMUVUKSFES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.65, ALogP 4.73, HBA 5, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: FGMKYBBHIPLFFB-YKQDTMQHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3367.69
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: RJOTUMAUCUPABW-UHFFFAOYSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): CC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cs1
InChIKey: HWQLXCUPEZTLQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 549.63, ALogP 6.97, HBA 6, HBD 2, PSA 87.98, QED 0.22
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: KHYWDPSRCMXOEL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.59, ALogP 5.98, HBA 4, HBD 0, PSA 30.93, QED 0.4
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: PRFPWPYAZKBNNX-FSMJQUHKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 939.13, ALogP 5.33, HBA 6, HBD 6, PSA 188.6, QED 0.1
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4ccn(C)c24)C3=O)cc(C)c1Cl
InChIKey: BEMIPHFYAIZMHC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(OC)c21
InChIKey: HXXKGVKMFSLHLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.28, HBA 6, HBD 1, PSA 82.33, QED 0.75
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(C#N)=C(N)N2CCCNC2=C1[N+](=O)[O-])c1ccccc1-3
InChIKey: VYYOWKBDUQMHCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.49, ALogP 2.96, HBA 8, HBD 2, PSA 134, QED 0.43
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2ccccc2s1
InChIKey: IWEHDABPUMOWBX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.64, ALogP 4.41, HBA 7, HBD 0, PSA 70.81, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)C2C(=O)N=NN2CCC(C)C)n1
InChIKey: DVPPDETUDRULGV-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 1.95, HBA 5, HBD 1, PSA 87.02, QED 0.84
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccccc1)CC3
InChIKey: NMVQJFPODMUXGP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.58, ALogP 4.7, HBA 6, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5c(OC)ccc6ccccc56)c(=O)c34)C2)cc1
InChIKey: YJMQDZVFMYJDKI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 511.65, ALogP 5.32, HBA 7, HBD 1, PSA 65.38, QED 0.32
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
InChIKey: LTAMTECRMDNLJJ-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.49, ALogP 2.17, HBA 8, HBD 3, PSA 100.63, QED 0.57
Compound (SMILES): COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: JFNKNPOSXSFDCP-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 446.47, ALogP 2.39, HBA 9, HBD 0, PSA 123.23, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNCc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(C)(C(=O)O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: JHDTYCBHSYBIBR-PVQVYLNKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using CPS1 peptide as substrate after 180 mins by HPLC method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1143.35
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)C(F)(F)C4)s3)cc12
InChIKey: CQYXSDSLQRMVCQ-CYBMUJFWSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.44, ALogP 2.35, HBA 6, HBD 3, PSA 102.5, QED 0.57
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](c3ccccc3)C[C@H]2CC(=O)O)cc1
InChIKey: TYSPPKGSOHLXQF-ZCYQVOJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.51, ALogP 5.42, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIKey: PRXMOIVSQYWNNZ-GHVJWSGMSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 2 hrs by Hotspot assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 369.23, ALogP 4.28, HBA 5, HBD 3, PSA 113.5, QED 0.36
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccccc1C
InChIKey: VODOVTVLERJODO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.4, ALogP 3.48, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF.Cl
InChIKey: WOLGREOFOSUDDA-KALLACGZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B 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 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCCNc3ccnc4ccccc34)[C@@]12C
InChIKey: TVTDLYCNBURZOG-IBWBNNOXSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 689, ALogP 7.84, HBA 8, HBD 2, PSA 106.78, QED 0.16
Compound (SMILES): CCCCCCc1c(C(=O)CC2(CC(=O)O)CCC2)c2cc(Cl)ccc2n1C
InChIKey: IMQBXVPDQUXLGM-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 403.95, ALogP 6.17, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: OASVVQQPBXNNOH-UHFFFAOYSA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 411.47, ALogP 2.7, HBA 7, HBD 2, PSA 125.6, QED 0.52
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cccs3)c(OCc3ccccn3)ccc12
InChIKey: RZGKNUSCKNFIOW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by HTRF assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 421.48, ALogP 3.73, HBA 8, HBD 0, PSA 77.69, QED 0.49
Compound (SMILES): CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)cc2O1
InChIKey: NYGSCGZLRDWSCH-OAHLLOKOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 419.4, ALogP 4.6, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: VKGYDOYSYVLFIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2csc(NC3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1O
InChIKey: ZXPVAVDXQAVCQI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 10947 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.49, ALogP 4.04, HBA 7, HBD 3, PSA 111.99, QED 0.53
Compound (SMILES): CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DQKSIWDBRCCINU-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 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.24, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1cncc(-c2cc3c(cnn3-c3cccc(N4CCCNCC4)n3)nn2)n1
InChIKey: MCHAJIZUZNPBCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 387.45, ALogP 1.78, HBA 9, HBD 1, PSA 97.54, QED 0.57
Compound (SMILES): Brc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
InChIKey: VHWUNHQCAHKWSQ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.3, ALogP 5.44, HBA 4, HBD 1, PSA 29.33, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XUUODWWRRODCSF-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 5.69, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): CC#CCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: RYDZVTPTWSOXBZ-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 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 0.69, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1cnc2c(SSc3cccc4cc(C(=O)NCC5CCCO5)cnc34)cccc2c1
InChIKey: FXNCJJMCBRERPX-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 574.73, ALogP 5.4, HBA 8, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1.O=C(O)C(F)(F)F
InChIKey: IMXHCSONHOWBMK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 351.44, ALogP 2.97, HBA 5, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2CCCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1
InChIKey: QIBCZPGLOYRONY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.57, ALogP 2.26, HBA 6, HBD 3, PSA 133.65, QED 0.63
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1
InChIKey: UZNTUTSDOWWOIL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.51, ALogP 6.36, HBA 5, HBD 0, PSA 30.29, QED 0.3
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(OC)c1-c1ccccc1
InChIKey: NMJRHVQYAJJJGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.97, ALogP 5.59, HBA 6, HBD 1, PSA 69.4, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=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)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: OVNZEOQMTYLCLS-DXARQNLJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1455.78
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1
InChIKey: GSFQOVGRFPERPC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.31, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21
InChIKey: FFWAWXDINYLZLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 1.49, HBA 5, HBD 1, PSA 73.1, QED 0.93
Compound (SMILES): CN1CCC(Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: NLASRWBIBRTOBX-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 242.71, ALogP 0.55, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1cc(-c2sc(Cc3cccc(N(C)C)c3)nc2C)ccc1C(N)=O
InChIKey: CYFLUBIPEWFQHS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 365.5, ALogP 4.18, HBA 4, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): O=C1NC(=O)n2c1cc1ccc(Oc3ccccc3)cc1c2=O
InChIKey: PSGVSGSKXPRODC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.28, ALogP 2.51, HBA 5, HBD 1, PSA 77.4, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccccc3)c12
InChIKey: DDPCESZADMIJLM-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.53, ALogP 5.14, HBA 5, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIKey: UCEZZZCAXZIWMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 413.54, ALogP 2.94, HBA 6, HBD 0, PSA 54.78, QED 0.64
Compound (SMILES): CCO[C@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: SSFZJQHTYBHEMR-HXUWFJFHSA-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 Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.54, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Fc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: HKISMKOJLMSNFC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 9032 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.38, ALogP 4.13, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(F)cc1
InChIKey: SWSXYICPTQJSJC-NBVRZTHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 438.52, ALogP 4.76, HBA 5, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCc1n[nH]c(C)c1-2
InChIKey: WAGRWRIWWPGPDN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.06, ALogP 5.61, HBA 8, HBD 3, PSA 121.89, QED 0.28
Compound (SMILES): CCOCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCOCC)Cc1cc(NC(=N)N)cc(c1OCCOCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: HZTLYXRGMOAIEN-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 853.04, ALogP 4.83, HBA 10, HBD 12, PSA 302.98, QED 0.03
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: VWISXFZVZNWODS-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.53, ALogP 3.04, HBA 5, HBD 3, PSA 108.02, QED 0.31
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccncc1)CC3
InChIKey: DQMKENGIXDPHTM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.57, ALogP 4.1, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(O)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: DPFFCWQLYRMZOU-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C(=O)N(CC(C)C)CC(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)=C3)cc1
InChIKey: CWKXWSGIJMLGQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Positive allosteric modulation of human CCR5 expressed in HEK293T cells co-expressing CAMYEL assessed as increase in CCL4-induced inhibition of forskolin-stimulated cAMP accumulation after 10 mins by BRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 551.73, ALogP 6.41, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): COc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: QDSSWUXLHYDGCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.52, ALogP 3.69, HBA 6, HBD 0, PSA 56.07, QED 0.59
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(O)nc4[nH]nc(C)c34)cc2)c1
InChIKey: PMEMVPUWPSLRGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (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 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 391.41, ALogP 4.73, HBA 4, HBD 4, PSA 102.93, QED 0.41