lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN(C)C)CC2)n1
InChIKey: RMJFKPZURQNXIZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIKey: KPIDGWGWXJVEHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.39, ALogP 6.05, HBA 5, HBD 1, PSA 88.6, QED 0.31
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-BDPMCISCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from alpha4beta2 nAChR in rat cortical membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12
InChIKey: JKCBZAYPKOXUKH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.52, ALogP 3.88, HBA 6, HBD 3, PSA 66.28, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc2)CC1
InChIKey: XPMRMPBWKVMUTB-GOSISDBHSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.59, ALogP 4.04, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC[S+]([O-])CC3)CC2)n1
InChIKey: CGWFQOSCDTZJQQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 655.75, ALogP 0.51, HBA 13, HBD 0, PSA 145.11, QED 0.3
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): N#Cc1c(NC(=O)c2cc(CNCCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VWKPTOCURSWELD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.49, ALogP 2.37, HBA 9, HBD 3, PSA 133.8, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC4CCC(C3)O4)CC2)n1
InChIKey: YAYIEZBRHSWVHB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 649.72, ALogP 1.31, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): COCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: RDUUFFOTGCTUOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.54, ALogP 4.85, HBA 7, HBD 2, PSA 88.61, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDSSCYPSBICUEF-JZOPVCQYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COC(=O)CC(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(-c2noc(C)n2)c1
InChIKey: JLTZSOKUYFJVEB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 541.16, ALogP 3.65, HBA 7, HBD 3, PSA 139.21, QED 0.32
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1
InChIKey: RDBPTNPTWAHSBQ-ZIAGYGMSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.42, ALogP 0.84, HBA 8, HBD 2, PSA 115, QED 0.77
Compound (SMILES): Cc1c(NC(=O)c2cc(CN[C@H](CO)C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIKey: PFDICQJWHOHPJB-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 5566 nM (pChEMBL 5.25)
Descriptors: MW 445.48, ALogP 2.49, HBA 7, HBD 4, PSA 128.85, QED 0.33
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: QWIRHDVUQFMGMP-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42261
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.42, ALogP 3.74, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-VCCCEUOBSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: BTOWMMYISDHTNL-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 2.01, HBA 9, HBD 2, PSA 119.45, QED 0.53
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-VWPQPMDRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNC(=O)c3ccccc3)c2)cc1
InChIKey: HULBLDYQOGLSLK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 459.55, ALogP 4.75, HBA 4, HBD 2, PSA 87.74, QED 0.48
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-QGZVFWFLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN(C)C)CC2)n1
InChIKey: RMJFKPZURQNXIZ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIKey: KPIDGWGWXJVEHJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 544.39, ALogP 6.05, HBA 5, HBD 1, PSA 88.6, QED 0.31
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCN(C)CC2)CC3)nc1NC1CCOCC1
InChIKey: FACYQMLOTXHWDQ-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 = 213.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 507.68, ALogP 2.97, HBA 8, HBD 3, PSA 108.64, QED 0.52
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc2)CC1
InChIKey: XPMRMPBWKVMUTB-GOSISDBHSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.59, ALogP 4.04, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha expressed in baculovirus expression system using lipid substrate incubated for 60 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC[S+]([O-])CC3)CC2)n1
InChIKey: CGWFQOSCDTZJQQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 655.75, ALogP 0.51, HBA 13, HBD 0, PSA 145.11, QED 0.3
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: IJIRLVRZBZFXKE-KSSFIOAISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.91, ALogP 3.9, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC4CCC(C3)O4)CC2)n1
InChIKey: YAYIEZBRHSWVHB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 649.72, ALogP 1.31, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDSSCYPSBICUEF-JZOPVCQYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 819.96, ALogP -2.63, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): COC(=O)CC(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)c(-c2noc(C)n2)c1
InChIKey: JLTZSOKUYFJVEB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.16, ALogP 3.65, HBA 7, HBD 3, PSA 139.21, QED 0.32
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: BTOWMMYISDHTNL-LJQANCHMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.61, ALogP 2.01, HBA 9, HBD 2, PSA 119.45, QED 0.53
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: SERAEYFDVQXTIX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 cells assessed as ERK1/2 phosphorylation measured after 70 mins by AlphaScreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTVKMYYEJVIMOZ-MRNVPWFMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.291 nM (pChEMBL 9.539999961853027)
Descriptors: MW 3822.29
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-QGZVFWFLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: WLFWTWXIVBODGW-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.52, ALogP 7.46, HBA 4, HBD 1, PSA 59.29, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 4111.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCCN(C)C)CC2)n1
InChIKey: RMJFKPZURQNXIZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.68, ALogP 1.4, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12
InChIKey: JKCBZAYPKOXUKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cycE1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.52, ALogP 3.88, HBA 6, HBD 3, PSA 66.28, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc2)CC1
InChIKey: XPMRMPBWKVMUTB-GOSISDBHSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.59, ALogP 4.04, HBA 8, HBD 1, PSA 75, QED 0.59
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC[S+]([O-])CC3)CC2)n1
InChIKey: CGWFQOSCDTZJQQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 655.75, ALogP 0.51, HBA 13, HBD 0, PSA 145.11, QED 0.3
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3C[C@@H](F)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: IJIRLVRZBZFXKE-KSSFIOAISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.91, ALogP 3.9, HBA 8, HBD 1, PSA 101.18, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN(CC(=O)NC1CCCCC1)C(=O)c1cccc2ccccc12
InChIKey: BBOZKUDSOWBNPX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.67, ALogP 5.51, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CC4CCC(C3)O4)CC2)n1
InChIKey: YAYIEZBRHSWVHB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 649.72, ALogP 1.31, HBA 13, HBD 0, PSA 131.28, QED 0.33
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to rat alpha3beta4 nAChR expressed in HEK cells assessed as inhibition constant measured after 2 hrs in the presence of [3H]epibatidine
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): O=C(/C=C/c1cccnc1)NCc1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: HENVWEPBVVKURY-LFYBBSHMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 residus) using Ac-peptide as substrate incubated for 60 mins by fluorometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.4, ALogP 3.8, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat alpha4beta2 nAChR expressed in HEK cells assessed as inhibition constant measured after 2 hrs in the presence of [3H]epibatidine
Measurement: Ki = 476.52 nM (pChEMBL 6.320000171661377)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTVKMYYEJVIMOZ-MRNVPWFMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.431 nM (pChEMBL 9.369999885559082)
Descriptors: MW 3822.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.164 nM (pChEMBL 9.789999961853027)
Descriptors: MW 4111.66
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PZGBTYWDTQVOSK-URUKBCEASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.432 nM (pChEMBL 9.369999885559082)
Descriptors: MW 4111.66
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MQZWITYZSPAJLX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 572.05, ALogP 5, HBA 9, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
InChIKey: HUECFCSRZKSRJF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: ATP competitive inhibition of recombinant human CK2alpha2 (1 to 335 residues)/CK2beta2 (1 to 193 residues) expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of varying level of [gamma-32P]ATP by Dixon-plot analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.41, ALogP 5.11, HBA 5, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal GST-tagged SOS1 (564 to 1049 residues)/N-terminal his6-tagged KRAS (unknown origin) protein-protein interaction incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human SOS1/GST-tagged KRAS G12C mutant (unknown origin) protein-protein interaction expressed in Escherichia coli BL21(DE3) measured after 30 mins by NMR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal GST-tagged recombinant human KRAS G12C mutant (1 to 169 residues) expressed in Escherichia coli/N-terminal His10-tagged wild-type recombinant human SOS1 catalytic domain (564 to 1049 residues) expressed in Escherichia coli protein-protein interaction preincubated for 2 mins with KRAS followed by SOS1 addition measured after 60 mins in presence of anti-6His-XL665 by HTRF analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3)nc12
InChIKey: JKCBZAYPKOXUKH-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.52, ALogP 3.88, HBA 6, HBD 3, PSA 66.28, QED 0.58
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIKey: HJOVHXDSQZWCLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.44, ALogP 3.08, HBA 8, HBD 1, PSA 77.33, QED 0.75
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cccc(F)c3C)cc12
InChIKey: FDLPDFZJOWGTFN-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.42, ALogP 3.87, HBA 6, HBD 1, PSA 88.75, QED 0.56
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-LJQANCHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): COc1cc2c3c(c1)c1cc(=O)c(OC)cc-1cn3CC2
InChIKey: WOXLZEPBPFAHPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 35610 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.31, ALogP 2.68, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: CAGWQUXACULAAI-WLKUZBEYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing P450 reductase using 7-ethyl-O-resorufin as substrate after 45 mins in presence of NADPH by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.47, ALogP 4.67, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): O=c1oc2ccccc2c(Nc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(F)cc1
InChIKey: FRUDVXRUSIWXJO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 5.82, HBA 5, HBD 1, PSA 54.71, QED 0.36
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)c2nocc12
InChIKey: KEDIVFDACPQWHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.22, ALogP 1.59, HBA 7, HBD 0, PSA 104.06, QED 0.52
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C)c12
InChIKey: JRFXULLDFVTRIY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.47, ALogP 4.49, HBA 8, HBD 2, PSA 106.68, QED 0.44
Compound (SMILES): COc1ccc(/C(=C2/C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ncc[nH]2)cc1
InChIKey: LPVXECBAEHIDET-YSBOMUIGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.52, ALogP 3.79, HBA 5, HBD 4, PSA 116.34, QED 0.3
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3ccc(C(C)C)cc3)cccc21
InChIKey: DQGJSGCXFJOAAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 42670 nM (pChEMBL 4.369999885559082)
Descriptors: MW 363.5, ALogP 4.87, HBA 3, HBD 1, PSA 30.49, QED 0.51