lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccccc1C(F)(F)F
InChIKey: JZPTZEZFPGUMBB-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)C1
InChIKey: FNQCSKXNOOCUON-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.44, ALogP 2.56, HBA 8, HBD 1, PSA 85.9, QED 0.71
Compound (SMILES): Fc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: GQUOGMNPXULCBE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.45, ALogP 4.47, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): COc1cccc(C(C#N)N2CCN(CC(=O)Nc3c4c(nc5ccccc35)CCC4)CC2)c1OC
InChIKey: GFJBPJKRUBBCAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.59, ALogP 3.56, HBA 7, HBD 1, PSA 90.72, QED 0.55
Compound (SMILES): c1ccc(Oc2cccc(CN3CCC(c4cc(-c5ccnc6[nH]ccc56)[nH]n4)CC3)c2)cc1
InChIKey: DIWVTEYZCSCJRW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.56, ALogP 6.12, HBA 4, HBD 2, PSA 69.83, QED 0.33
Compound (SMILES): CC(C)(O)c1cc(-c2cccnc2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: NLPKYDAPXRVITQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 5.07, HBA 7, HBD 2, PSA 97.23, QED 0.43
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(F)cccc4C(F)(F)F)cc3)CC2)nn1
InChIKey: MOQFEQARNIIZCI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 686.71, ALogP 6.28, HBA 7, HBD 2, PSA 112.98, QED 0.13
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3F)nc2n1C1CCCC1
InChIKey: CAGPCPLGEOVQHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)nc3C)c2C2CC2)n[nH]1
InChIKey: PFQIMCDESZPAMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.59, ALogP 4.29, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): CC(C)n1ccc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: MCAFQNSNEVUHQX-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.45, ALogP 3.71, HBA 6, HBD 2, PSA 74.66, QED 0.72
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(C#N)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: FDNCPKPMLKZRBB-DIAVIDTQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using less potent isomer by FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.61, ALogP 5.31, HBA 7, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): COc1cc2sc(C(=O)NC[C@@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-SSDOTTSWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3ccccc3Cl)c2c2c1OCCO2)NO
InChIKey: CWPUAFQLQXQIQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JDSCPXQWONITLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 371.47, ALogP 2.62, HBA 4, HBD 2, PSA 94.74, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: KSCXYAFILAOMIU-CCURTVBJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.73, ALogP 5.85, HBA 8, HBD 4, PSA 124.95, QED 0.2
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1cn(C)cn1.Cl
InChIKey: MPVQRFNCXCHNCE-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(=O)c(S(=O)(=O)c3ccc(C)c(Cl)c3)c[nH]2)c1
InChIKey: NVYZZCDMQUDAOO-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 463.97, ALogP 3.6, HBA 6, HBD 2, PSA 108.99, QED 0.43
Compound (SMILES): COc1ccc(-c2cncn2C)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: IANMGILZHAEOAS-BKOJROOZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.59, ALogP 5.98, HBA 5, HBD 2, PSA 85.25, QED 0.28
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: DJLYVYLWKJTUTG-VMPITWQZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 411.51, ALogP 4.21, HBA 5, HBD 2, PSA 80.06, QED 0.51
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4ccncc4)cc23)cc1)N1CCNCC1
InChIKey: PUFICYMFIYMRQH-XVNBXDOJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)c(F)c3)nc2n1C1CCCC1
InChIKey: NLSXUSLYHZHLOJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.58, ALogP 4.77, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc(Cl)c2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YGSBUPVWYRYGLS-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): COc1ccc(OCCC(C)(C)C)c(/C=C(C)/C=C/COc2cccc([C@H](C3CC3)[C@](C)(F)C(=O)O)c2)c1
InChIKey: UUWMMTOGDXRDDS-WTIGVBIJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 524.67, ALogP 7.86, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(-n2ccc(-c3ccccc3NS(=O)(=O)C3CC3)n2)n1
InChIKey: MOANJJUSZMUMOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 736.74, ALogP 5.27, HBA 11, HBD 2, PSA 120.75, QED 0.22
Compound (SMILES): CN(C)C1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: RZHHRBARIRBKTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IQATXUNRDOHKQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.42, ALogP -0.07, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(O)c1cc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)c3ccccc3O2)ccc1O
InChIKey: RNYNTOPTCAUYGB-PKNBQFBNSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric inhibitor, CCPST by fluorescence based analysis
Measurement: Kd = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 436.42, ALogP 4.91, HBA 5, HBD 2, PSA 100.9, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CBWXBQKXTPOJIJ-VTBWFHPJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using more potent isomer by FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.59, ALogP 5.51, HBA 6, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COC(C)CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LNCZYMITNRBOHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CCOC(=O)C(CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: WXDWZJDQMRXVQD-JBYAOXGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.55, ALogP 4.65, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O[C@H]1CCN(C)C1.Cl
InChIKey: PVWSYOGSCNLQEM-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 583.13, ALogP 2.41, HBA 8, HBD 2, PSA 125.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1nc(-c2ccc(F)cc2)cs1
InChIKey: JCODFLIMEGCBCT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 212.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.32, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\C3CC3)c2)c1
InChIKey: GQCBAXBGSJGVJL-UBVMHNTPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 727.68, ALogP 6.87, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): COc1ncc(-c2ccncc2)cc1NS(C)(=O)=O
InChIKey: KAKIZVAIWYZVAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.32, ALogP 1.52, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: UFHORFIYDPSWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 167.45 nM (pChEMBL 6.78000020980835)
Descriptors: MW 887.03, ALogP 7.47, HBA 13, HBD 3, PSA 222.67, QED 0.05
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XKQGFKAQXBRYDE-JIBACQESSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(NC(=O)OC(C)(C)C)cc2)s1
InChIKey: LWUHHMSKYVQLQF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 4.87, HBA 7, HBD 4, PSA 121.45, QED 0.23
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(C(=O)O)c2)Oc2ccccc21
InChIKey: IMZUUTIHDIEBIL-FNORWQNLSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric inhibitor, CCPST by fluorescence based analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.34, ALogP 3.88, HBA 5, HBD 2, PSA 114.34, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2)cs1
InChIKey: FDBUCPPDHBLSOB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 711.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4ccccc4OC)cc3F)c2cc1OC
InChIKey: YKIGTROWEMZOLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.45, ALogP 5.44, HBA 6, HBD 1, PSA 78.91, QED 0.41
Compound (SMILES): CC(CCCO)Nc1nc(Nc2ccc(C#Cc3cc(C(=O)NC4CC4)ccn3)cc2)ncc1-c1ccccn1
InChIKey: WCUQFZNPDVLZLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 533.64, ALogP 4.54, HBA 8, HBD 4, PSA 124.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: GXKGFFCAZOEICG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.34, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CCOCC4)cc13)CC(N1CC(F)(F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: YKOOZBZUBALHRJ-PYUWXLGESA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs using less potent isomer by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.58, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): O=C(NC1CCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: HXSUMKRXCLGFCG-FCMXBYMOSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 559.67, ALogP 5.07, HBA 8, HBD 4, PSA 124.95, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccc(F)cc3)cs2)cc(OC)c1
InChIKey: PHHGTAWWQJSISS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CCC(CNC(=O)c1sc2cc(Br)c(OC)cc2c1F)C(=O)O
InChIKey: IKUCDULXARUBTQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.26, ALogP 3.65, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CN(C)[C@@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.O=CO
InChIKey: KRGLAUBSARHUQA-HMKDBTNISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): CNC(=O)c1ccc2c3c1C(C)CN3CCNC2
InChIKey: YQOOQPBACUWEMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 1.07, HBA 3, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RHYCISJJLCJFOL-XQESHEEFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 573.7, ALogP 5.46, HBA 8, HBD 4, PSA 124.95, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cncc(Cl)c2)cs1
InChIKey: DXPSVIUVGNZYAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 384.68, ALogP 5.42, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WUWKQHJSPKXDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.3, ALogP 0.51, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: VQUMXDQYONIANC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.36, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1
InChIKey: DBQMHJVDSSQFGI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 4.61, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(F)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: IAFGFSOSUBJMQV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING R232 mutant transfected human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 790.87, ALogP 7.85, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): Cc1ccccc1-c1csc(C(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: JTBTUYVGEYWBJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 600.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@@H]4CCCNC4)n3)cc2)c1
InChIKey: RPVMHBJQKMPKHF-AREMUKBSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2ccccc2)c(Cl)c1
InChIKey: BKBQAPKNQMIKDI-GHVJWSGMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Partial agonist activity at beta-2 adrenergic receptor in HEK293 cells expressing EPAC biosensor assessed as isoprenaline-induced cAMP production incubated for 15 mins by FRET-based EPAC cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.29, ALogP 5.83, HBA 4, HBD 2, PSA 56.98, QED 0.65
Compound (SMILES): C#Cc1cc2c(F)c(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: GEUKQXZANBEAKD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 2.23, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: QNSOCBZSUMOYSD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): COC(=O)CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: WZEHAHJCVZVRJT-FMEYXAORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.43, ALogP 2.87, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2OCc2ccccc2)nc1
InChIKey: LCXPEIXQKUYDOG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.32
Compound (SMILES): Cc1c(N2CCCC2CO)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S+](C)[O-]
InChIKey: OPMGLKXWFJUOCJ-WTHWOSCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.16, ALogP 1.67, HBA 9, HBD 3, PSA 148.1, QED 0.25
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)NC2COC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DXYJVYDTTDPEPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 2.41, HBA 5, HBD 3, PSA 110.52, QED 0.48
Compound (SMILES): COCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XPDFBJIHWGBNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.38, ALogP 2.02, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C(F)(F)F
InChIKey: YISFRLGXVLNAFZ-YTKCGXDCSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Partial agonist activity at mouse RXFP1 expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 668.54, ALogP 7.24, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CYILBEADSHJQIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.27, ALogP 0.25, HBA 3, HBD 2, PSA 58.36, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: DCMHGLQSWGRBON-JIBACQESSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 638.75, ALogP 3.59, HBA 10, HBD 5, PSA 171.12, QED 0.17
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: AMYAYZSNIPMSLY-RXEHIIAQSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.62, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: ILLLZBDROHKAFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 441.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: CVLKXQOPGYQYAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: CMBMCICCJPDWSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VXEPPWQGPYRXLL-KEBDBYFISA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.87, ALogP 1.64, HBA 7, HBD 2, PSA 132.33, QED 0.48
Compound (SMILES): COc1cc2[se]c(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: BUQAAFKSQPUPJA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.25
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: HPESBVXMCNNULH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 5771 nM (pChEMBL 5.239999771118164)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): CC[C@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-MRVPVSSYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: JGYZMFJXIWIGGZ-RGURZIINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 activity in human A549 cells assessed as reduction in pRAB10 level measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.43, ALogP 1.81, HBA 8, HBD 4, PSA 125.44, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccncc5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: QSNZRRGMQDIGPJ-OHRWXDHWSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 573.75, ALogP 5.14, HBA 8, HBD 3, PSA 89.44, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: DYNLUPLOIMIKGK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 619.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.82, ALogP 4.72, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: KJCLFQVVBIJGGK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 610.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.4, ALogP 4.08, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCCCC4)n3)cc2)c1
InChIKey: LSTWRMHHXYJVQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 529.65, ALogP 5.71, HBA 7, HBD 3, PSA 104.72, QED 0.26
Compound (SMILES): CCc1sc(C(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(F)cc1
InChIKey: PUGMOMUTWRLLRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.29, ALogP 6.07, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1CCc2ccccc2C1
InChIKey: MQIXIDLASXJWFH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Binding affinity to human recombinant HSD17B13 assessed as dissociation constant measured after 10 to 15 mins by MST analysis
Measurement: Kd = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.41, ALogP 4.44, HBA 4, HBD 1, PSA 53.43, QED 0.64
Compound (SMILES): Cc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: PUOYACJLSVTFPZ-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.11, ALogP 1.4, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: WJZMWONIKBYRQI-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 594.12, ALogP 2.61, HBA 9, HBD 2, PSA 139.7, QED 0.31
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(S(=O)(=O)N5CCOCC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BDIWSAYZRMOONV-RBVBKHBDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 694.82, ALogP 3.71, HBA 11, HBD 4, PSA 171.56, QED 0.19
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cccc(C(=O)NC6CC6)n5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: LTJKOKCSNVYCDA-GGEMBVPQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: PVARDOIWAKMCKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 819.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: MEKYNRMFRCRPNI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.35, ALogP 4.96, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: VIJZGPDFJMAFIU-SSDVNMTOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(C(=O)O)c1ccccc1
InChIKey: SNARIFXFOQNQMF-QSHVLJBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.5, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CCc1c(N2CC[C@H](C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C.Cl
InChIKey: RCKVJRQDGIZVRE-MKSBGGEFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 636.2, ALogP 3.32, HBA 9, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCn1ccnc1
InChIKey: IRPTYJYSFXOHSL-HKUYNNGSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 610.11, ALogP 1.58, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-OGKKNOSXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): O=C(CCCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: YQQXRICUYUENNK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.9, ALogP 4.24, HBA 8, HBD 3, PSA 114.83, QED 0.25
Compound (SMILES): COc1cc2sc(C(=O)NCC(F)(F)C(=O)NO)c(F)c2cc1OC
InChIKey: UMKOZLRLESYCEP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.33, ALogP 1.93, HBA 6, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(C(=O)O)c1ccccc1
InChIKey: FRBIDALTVOACRU-HIDJXTCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.47, ALogP 3.78, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NCC4CCNCC4)n3)cc2)c1
InChIKey: SKWOKEMWBDWJGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 544.66, ALogP 4.38, HBA 8, HBD 4, PSA 116.75, QED 0.24
Compound (SMILES): Cn1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)nn1
InChIKey: ZQSBNCTWGKRISE-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase (unknown origin)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 346.4, ALogP 2.93, HBA 7, HBD 3, PSA 96.34, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CCN(C)CC1.Cl
InChIKey: KGIONGLLOHXALJ-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of human plasma by ecarin reagent based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 583.13, ALogP 2.55, HBA 8, HBD 2, PSA 125.12, QED 0.44
Compound (SMILES): c1cncc(-c2c[nH]c3cc4cnccc4cc23)c1
InChIKey: QAJSUHOWOCGINB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) extracted from bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 245.28, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): COc1cccc(Nc2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)c1
InChIKey: NOJAPPIECONRJW-BEESLVRJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.7, ALogP 6.54, HBA 9, HBD 4, PSA 117.11, QED 0.15
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc3ccccc3c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NVJGMIGOMJDLDE-YDZHTSKRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 205.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: HNYICNIBLQSRMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate incubated under dark condition for 45 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.25, ALogP 5.24, HBA 4, HBD 1, PSA 65.78, QED 0.68