lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1[C@H](CO)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
InChIKey: LEKXYWPBWOMAAD-BJKOFHAPSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.55, ALogP 2.31, HBA 4, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)cc(C(C)C)cc2[nH]1
InChIKey: SWJVFXYBODFVAC-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.53, ALogP 6.27, HBA 2, HBD 3, PSA 73.99, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: JRLXCSRGTMWPHJ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 475.95, ALogP 6.52, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN1CCCC[C@@H]1C(=O)O
InChIKey: MNSLJYWWCGDCIH-CMTIAEDTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.62, ALogP 5.55, HBA 6, HBD 1, PSA 81.12, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(-c3cccc(Nc4nc(CNCCO)cc(OC)n4)c3C)cc2)c1
InChIKey: XKXJAFPRHBYGEQ-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 470.57, ALogP 4.96, HBA 7, HBD 3, PSA 88.53, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: KQLOUEDVHNGKAT-RRXZNMBJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 4428.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccc(F)cc2F)C1
InChIKey: QNJXMXHJRKLTHY-GINXKRCJSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 699.66, ALogP 5.14, HBA 6, HBD 3, PSA 136.48, QED 0.23
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4nc[nH]n4)c3c2)cc1OC
InChIKey: HJCZFXRQKQEFIT-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 321.34, ALogP 3.03, HBA 5, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCCc2cnccc21
InChIKey: COTWXLCTZQECDY-UONOGXRCSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.36, ALogP 2.52, HBA 3, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): NC1=C(n2c(-c3ccc(Cl)cc3)cs/c2=N\C(=O)c2c(F)cccc2F)C(=O)c2ccccc2C1=O
InChIKey: LBVJPFTZSRENKR-ZXPTYKNPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 67.86 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.93, ALogP 5.1, HBA 6, HBD 1, PSA 94.52, QED 0.41
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CCC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: XDKMFWMVEZRXFG-OOWIMERYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 545.68, ALogP 2.64, HBA 6, HBD 2, PSA 117.33, QED 0.48
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(Br)ccc13)CCCCC(=O)N2
InChIKey: NWADOKYVMWUNII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.54, ALogP 5.73, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1Cc2cn(S(C)(=O)=O)nc2C1
InChIKey: HLIFHFWESZWUOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.48, ALogP 0.54, HBA 9, HBD 2, PSA 151.19, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2ccc(OC)cc2)CC1
InChIKey: KLLWSXSPEYMELE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 337.44, ALogP 2.6, HBA 4, HBD 2, PSA 62.83, QED 0.82
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCCCO2)n1
InChIKey: RKFHJBBGWJBYAZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.52, ALogP 5.42, HBA 4, HBD 1, PSA 51.58, QED 0.54
Compound (SMILES): COCCNc1nnc2c3cc(-c4c(C)noc4C)ccc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIKey: AKAJHWUSJSCSDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 512.61, ALogP 5.33, HBA 9, HBD 1, PSA 100.12, QED 0.28
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3sc(C)nc3c2)c1
InChIKey: IGQAFZZMKHQWEW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.53, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CCc1ccccc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: MVZWFFGETHELPF-MRXNPFEDSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.36, ALogP 2.2, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCC3CC3)cc2)cc1
InChIKey: LJEAJBGTQSXURW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.36, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(n(C)nc5c3)N(C)C(=O)N4)CC2)c(Cl)n1
InChIKey: QIYYJBKLABYQIX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.95, ALogP 2.29, HBA 7, HBD 2, PSA 98.63, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: PDMXNIAFHCGAOI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 493.94, ALogP 6.66, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCOCCOCCC(=O)NCCOCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: NLKGBKLKCNFZOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 937.03, ALogP 2.88, HBA 16, HBD 2, PSA 215.08, QED 0.07
Compound (SMILES): C[C@H](C(=O)Nc1ccc2cc[nH]c2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CTIAWOXXTFHCLS-VIRQDLFUSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 523.68, ALogP 6.38, HBA 4, HBD 2, PSA 102.82, QED 0.49
Compound (SMILES): COc1cnccc1-c1nc(C)c(C(=O)N2CC[C@@H](C(=O)N3CCC(O)(Cn4cnc5c(ccn5C)c4=O)CC3)[C@H](c3ccccc3)C2)s1
InChIKey: PZGKIAOYDASLKZ-NAKRPHOHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 681.82, ALogP 3.87, HBA 11, HBD 1, PSA 135.68, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(F)n1
InChIKey: VLMVOSJOXGYKLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.48, ALogP 1.77, HBA 7, HBD 2, PSA 95.39, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FRSXLXHXYXBQGI-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC(=O)C3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIKey: AGHRVPJHGYJPGR-UNTXSKPGSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c1C
InChIKey: NSBUMPXFVGHTNK-NAHYFOQLSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 576.63, ALogP 5.96, HBA 5, HBD 4, PSA 120.39, QED 0.19
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1CCCO1
InChIKey: WRSFDZDQRBKDBF-VODQUUCNSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 516.57, ALogP 4.87, HBA 4, HBD 4, PSA 112.32, QED 0.35
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3ccsc3c2=O)CC1
InChIKey: AVQMTDCPVZSEHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.53, ALogP 2.69, HBA 6, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@H](NS(N)(=O)=O)CC3)ncnc12
InChIKey: GYCXJZXYEGYLBQ-XYPYZODXSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.43, ALogP 1.15, HBA 6, HBD 3, PSA 119.23, QED 0.74
Compound (SMILES): Cc1cc(N2CC3CCCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: WRXNKXBEIXNIRG-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 411.52, ALogP 4.48, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): O=C(c1cnc(N2CC[C@H](O)C2)nc1)N1CCC2(CCOCC2)C1
InChIKey: OTUFRINMTLMWAK-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 0.69, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): Cn1cnc(COn2c(=O)c(C(=O)NCC(=O)O)c(O)c3ccccc32)c1
InChIKey: DSQOKTQSJUGEGD-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.34, ALogP -0.12, HBA 8, HBD 3, PSA 135.68, QED 0.55
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: SERVWJKKSIGBTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 294.31, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: SNMDTIJIUFWGDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.89, ALogP 4.99, HBA 5, HBD 1, PSA 60.06, QED 0.52
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(OCCO)cc1)CC1CC1
InChIKey: NKMIRBFLDMLQBX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.59, ALogP 3.91, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: XUGXQXZREYOOCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.49, ALogP 4.62, HBA 5, HBD 4, PSA 120, QED 0.35
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC[C@@H]3N2CCN(C[C@@H](O)CO)CC2)cc1
InChIKey: VHKPSVSNPLEQGX-WJERKRFCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 680.82, ALogP 4.36, HBA 9, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cc2s1
InChIKey: WJVCRFPDNXGKCS-SJLPKXTDSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 49.41 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.95, ALogP 5.13, HBA 5, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(C#CCN4CCOCC4)cc23)n1
InChIKey: QVNFRLUMYGKODG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.4, ALogP 1.89, HBA 5, HBD 2, PSA 80.06, QED 0.7
Compound (SMILES): COc1ccc(Cn2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2CCN(Cc2ccccc2)C3)cc1
InChIKey: HHCATXVYEXZGIP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 569.2 nM (pChEMBL 6.25)
Descriptors: MW 496.57, ALogP 4.45, HBA 6, HBD 2, PSA 96.69, QED 0.37
Compound (SMILES): Cc1cc(OCc2cc(O)cc(OCC3CCCCO3)n2)ccc1Cl
InChIKey: NWPVNYGHYMFLOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.84, ALogP 4.28, HBA 5, HBD 1, PSA 60.81, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C)CC1
InChIKey: SPXOEIPPYAHOJP-QVYRIUEQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.3
Compound (SMILES): Cc1c(O)cccc1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: GAPGFRRYJWCZKN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 301.73, ALogP 2.84, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(Cc4ccccc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: DOTMSUTVCPNALD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.56, ALogP 3.35, HBA 6, HBD 3, PSA 115.65, QED 0.46
Compound (SMILES): C[C@H](C(=O)Nc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IPHQLDGGVOPUBN-XJVXHTCLSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 500.64, ALogP 5.6, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: UXEPZEQQZWULML-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.43, ALogP 4.77, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): Cc1ccc2c(=O)c3c(F)ccc(CC(=O)O)c3[nH]c2c1C
InChIKey: KESADJLUWOAYJL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.3, ALogP 3.06, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc(C)c3)n2)cc1
InChIKey: CEFVWUFLCMJHEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.11 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.38, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(=O)/C(C)=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: RNDHFCCLJLJRDH-CKBHKAGESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 50.68 nM (pChEMBL 7.289999961853027)
Descriptors: MW 556.63, ALogP 2.11, HBA 5, HBD 3, PSA 124.68, QED 0.4
Compound (SMILES): CO[C@H]1C[C@H](N(C(=O)Cc2cnn(C)c2-c2ccccc2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C1
InChIKey: SNUIQUZFSNNPSX-JOEMDENHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530.64, ALogP 4.57, HBA 5, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)c6cc(F)oc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: HHIOACIMWPGVIK-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 621.07, ALogP 6.08, HBA 9, HBD 1, PSA 112.08, QED 0.2
Compound (SMILES): CC(C)CCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2n1
InChIKey: VXXAIPJFRALPLL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 1.71, HBA 5, HBD 2, PSA 99.6, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCCN(Cc4ccccc4)CC3)nc(N(C)C3CCN(C(C)C)CC3)c2cc1OC
InChIKey: GNBYNSAXOUXQKY-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.73, ALogP 4.67, HBA 8, HBD 0, PSA 57.2, QED 0.42
Compound (SMILES): Br.C1C[S+]2CCC(CC2)N1.[Br-]
InChIKey: DGOOZIYPCDAVPF-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in xenopus laevis oocytes assessed as activation of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 144.26, ALogP 0.37, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)c[se]2)cc1
InChIKey: OYGRGFTWQIRHGK-LICLKQGHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 371.26
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CCC(O)CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: BZNMIHIRPBBNIJ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 537.71, ALogP 5.31, HBA 5, HBD 3, PSA 84.49, QED 0.3
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: FZYGLNIFUBNQMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.43, ALogP 5.72, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1ccc(-n2ccc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)cc1
InChIKey: PYKQMUOCXAPRFU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.51, ALogP 3.33, HBA 7, HBD 0, PSA 72.08, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(-c3cccc4ccccc34)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: GPWZVIDJISMQOA-YIISGISPSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 623.16, ALogP 7.59, HBA 7, HBD 2, PSA 109.97, QED 0.16
Compound (SMILES): COC(=O)N1CCC(N2CCC(n3c(=O)n(C)c4ccccc43)CC2)CC1
InChIKey: LFVHMTNJDWYMGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human M2 receptor
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.47, ALogP 2.21, HBA 6, HBD 0, PSA 59.71, QED 0.81
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cc(F)ccc4F)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: LHEVAHVAPQLYKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.55, ALogP 6.17, HBA 7, HBD 1, PSA 68.74, QED 0.31
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: QMNILVGZYSVIQU-MXVIHJGJSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.94, ALogP 4.52, HBA 4, HBD 4, PSA 89.79, QED 0.41
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(N2CCN(c3ncnc4sc5c(c34)CCNC5)CC2)cc1
InChIKey: BROQSJOIWXGWME-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.48, ALogP 2.66, HBA 6, HBD 1, PSA 44.29, QED 0.77
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCc2cnccc21
InChIKey: NFWITBNSAHXARW-QWHCGFSZSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.33, ALogP 2.13, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(CC(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: UZRNCKXZCXGOST-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 594.63, ALogP 5.82, HBA 7, HBD 1, PSA 89.71, QED 0.23
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1
InChIKey: ONQOIJAMBNKYRN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.57, ALogP 5.09, HBA 7, HBD 2, PSA 97.62, QED 0.24
Compound (SMILES): CC(C)N1CCN(c2cccc(C(F)F)c2NC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)CC1
InChIKey: ZJOCAZZLOHQONS-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 520.6, ALogP 4.95, HBA 6, HBD 1, PSA 77.74, QED 0.58
Compound (SMILES): CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: QFJKMECVPQUCIB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 512.96, ALogP 4.4, HBA 7, HBD 1, PSA 82.05, QED 0.51
Compound (SMILES): FC(F)(F)c1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: SHLQIMYAVAQDBG-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 581.64, ALogP 7.09, HBA 5, HBD 1, PSA 66.93, QED 0.23
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc2n1
InChIKey: OMZZUXIAISGIOK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 346.28, ALogP 3.11, HBA 5, HBD 2, PSA 101.77, QED 0.68
Compound (SMILES): CC(C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1)N(C)C
InChIKey: TZLYOOGXNDXHQI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 305.39, ALogP 2.51, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)O)CC2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: OSZFYONFQLWPRE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 3.77, HBA 4, HBD 2, PSA 72.88, QED 0.61
Compound (SMILES): CCCCC1CCN(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)CC1
InChIKey: HHCYYDDQTZYIPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 399.49, ALogP 2.11, HBA 5, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CO3)S(=O)(=O)N1
InChIKey: MESAPVLWVXZMRR-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.39, ALogP 0.65, HBA 6, HBD 3, PSA 107.97, QED 0.6
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: QJODCNMRZLRKJE-XSRCSZEFSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Binding affinity to human granzyme B assessed as equilibrium dissociation constant by SPR method
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2117.37
Compound (SMILES): Cc1cnn(C)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: JAXPTXGXZYERTC-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(F)c3)ccc3c2CCC3)c1
InChIKey: RRLTYSCYOOSYCV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.5, ALogP 3.71, HBA 6, HBD 3, PSA 121.53, QED 0.5
Compound (SMILES): COc1ccc(C=Nn2c(S)nnc2-c2cnn(-c3ccc(S(C)(=O)=O)cc3)c2C)cc1OC
InChIKey: OOTXQYMRZHCTQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate by fluorescence based analysis
Measurement: IC50 = 14520 nM (pChEMBL 4.840000152587891)
Descriptors: MW 498.59, ALogP 3.03, HBA 11, HBD 1, PSA 113.49, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(SC(F)(F)F)cc2)CC1
InChIKey: XLVHOHMDLNGYLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 542.65, ALogP 4.1, HBA 5, HBD 0, PSA 64.17, QED 0.51
Compound (SMILES): CN1CCC(c2cnc(Nc3ccccn3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: JOTHISNBPOMXDI-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.51, ALogP 3.14, HBA 7, HBD 3, PSA 86.2, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)s1
InChIKey: CNUJFGLWGBZYKI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.38, ALogP 7.53, HBA 5, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: XZIHLFLJIXWGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 20670 nM (pChEMBL 4.679999828338623)
Descriptors: MW 350.11
Compound (SMILES): C[C@@H]1CN(Cc2ccc(CC(=O)CNO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: PHBUZSRHEMGYBM-OPAMFIHVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.57, ALogP 1.8, HBA 9, HBD 3, PSA 125.37, QED 0.42
Compound (SMILES): CC[C@@H](Nc1nc2c(c(N[C@@H](CN3CCC[C@H](C)C3)c3cnn(C)c3)n1)C[C@](C)(c1ccc(F)cc1)CC2)C1CCC(C(=O)O)CC1
InChIKey: AWBPRAOCQBEWSL-SZRXXXGBSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Activation of human NPR1 expressed in CHO-K1 cells assessed as increase in cGMP production measured after 30 mins by HTRF assay
Measurement: AC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 645.87, ALogP 6.76, HBA 8, HBD 3, PSA 108.2, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cc2)CC1
InChIKey: UMPGONJBPWXYOA-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.56, ALogP 3.42, HBA 7, HBD 1, PSA 73.83, QED 0.79
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4/c(=N\CCCCCCC(=O)NCCOc4ccc(C(=O)c5c(-c6ccc(O)cc6)sc6cc(O)ccc56)cc4)cc-3sc2c1
InChIKey: XNCXGLUWWRIIJQ-OZCIJLEVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as dissociation constant incubated for 2 hrs by competitive fluorescence polarization analysis
Measurement: Kd = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 849.09, ALogP 10.97, HBA 10, HBD 3, PSA 124.35, QED 0.04
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(N)=O)c3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: BAOUXJPBOGEVSX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 482.54, ALogP 3.92, HBA 7, HBD 2, PSA 116.94, QED 0.37
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(NC(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: MZQAPTLPFVNIPO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 124.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.53, ALogP 5.47, HBA 6, HBD 3, PSA 110.41, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3nc(N)ccc3c2)cc(OC)c1OC
InChIKey: GWGIDUGJZZCQBM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 311.34, ALogP 2.9, HBA 6, HBD 1, PSA 79.49, QED 0.8
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H](C)C1
InChIKey: ITYSSURPPPEPMG-LFPRZYRFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.5, ALogP 1.56, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C(SC1=NC(c2ccc(Cl)cc2)=CC(c2ccc([N+](=O)[O-])cc2)N1)c1ccccc1CN1C(=O)c2ccccc2C1=O
InChIKey: YDGZLFSXRJWUTO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 using Gly-Pro-AMC as substrate by fluorometric assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 609.06, ALogP 6.66, HBA 8, HBD 1, PSA 121.98, QED 0.15
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cccc(CO)c4)CC3)C2)C1
InChIKey: SKTWJAAIKABPPB-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.57, ALogP 3.51, HBA 6, HBD 1, PSA 69.14, QED 0.72
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O
InChIKey: LQFDZSAIEZXLBD-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 423.51, ALogP 4.37, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CDVGNZQIWAQPIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 27040 nM (pChEMBL 4.570000171661377)
Descriptors: MW 457.58, ALogP 6.74, HBA 2, HBD 3, PSA 70.23, QED 0.2
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: VGVNQYAMWIAWHR-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 299.72, ALogP 0.16, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCC2(CC1)OCCO2
InChIKey: YTLTWXVFKWWGNA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.4, ALogP 3.45, HBA 6, HBD 0, PSA 68.96, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: JBXABZFLXOLDCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 1, PSA 75.19, QED 0.88
Compound (SMILES): COc1ccc2c(Oc3ccc(C(=O)NO)cc3)ccnc2c1
InChIKey: OATBRMOLJVSVCK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 310.31, ALogP 3.15, HBA 5, HBD 2, PSA 80.68, QED 0.57