lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]cn1
InChIKey: RKMHFDMCTLTMPU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 268.32, ALogP 0.24, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2)CC1
InChIKey: TYGCEFVXIDRDQW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition human recombinant FLT3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.56, ALogP 4.49, HBA 8, HBD 1, PSA 75, QED 0.45
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(F)cc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: LXGQUCMMWARHJQ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 436.58, ALogP 4.23, HBA 6, HBD 1, PSA 49.22, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(F)c2F)n1
InChIKey: TYETXTJMHISJDG-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.35, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCN3C(C)=O)n1
InChIKey: YXUAZTMAIAXDTD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 1, PSA 83.13, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: DXKNNCHXBFKISF-WJVMYWRBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.69, ALogP 5.32, HBA 5, HBD 3, PSA 105.76, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: KYKBJTKJOLHSLW-RWZHQRSYSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.67, ALogP 5.9, HBA 5, HBD 1, PSA 96.26, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1
InChIKey: APEHHZNVVDMLLR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TRKB (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: PBBDDNZSXZWODJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.42, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): COCCOc1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: GIZZETJXDPEDIM-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510.64, ALogP 5.04, HBA 6, HBD 1, PSA 72.5, QED 0.28
Compound (SMILES): O=C1NC[C@H](Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
InChIKey: ZOUZAZJDFLZHFJ-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 536.11, ALogP 3.62, HBA 3, HBD 3, PSA 70.59, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: LDMXYQOKWPMXRN-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.53, ALogP 1.82, HBA 6, HBD 4, PSA 114.79, QED 0.47
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3cccnc32)cc1F
InChIKey: GTXFHBUBPVNDHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.77, HBA 4, HBD 2, PSA 58.95, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HBDQXAXAVBSOBW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)c3nc(N4CCOCC4)sc3c2)cc1)Nc1cccnc1
InChIKey: QSRFYGNECVTXBQ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.63, ALogP 4.68, HBA 8, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: IQYIFZWKRRJWTN-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.66, ALogP 2.9, HBA 9, HBD 3, PSA 106.09, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)cc(F)c3OCCO)nc2N1C1CCCC1
InChIKey: DLNBCPKKUNQOKY-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.67, ALogP 3.38, HBA 9, HBD 2, PSA 97.3, QED 0.5
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccc(F)c3)cc12
InChIKey: QJNZTDLBGKARRY-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.53, ALogP 4.1, HBA 4, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C[C@@H](N1CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C1=O)Sc1c(Cl)ccc(O)c13)C2.Cl
InChIKey: NEUNGAJQUVUYGS-GRLMTCOXSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 619.21, ALogP 5.44, HBA 8, HBD 2, PSA 113.75, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: UJVIGIYIFAIPQM-VDESZNBCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.36, ALogP 4.63, HBA 2, HBD 1, PSA 42.09, QED 0.42
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)NC1CC1.O=C(O)C(F)(F)F
InChIKey: XKVXFQDRSJBGIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 4, PSA 117.9, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C1CCCC1
InChIKey: LFTJTQSRPMZERJ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.65, ALogP 2.99, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: ACNWVVZDMZQNIZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 692.7, ALogP 5.49, HBA 9, HBD 2, PSA 129.23, QED 0.2
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CCc1cc(Br)ccc12
InChIKey: AOPXUKXKZVSYNH-ZFWWWQNUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 373.27, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC(Oc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2)c1ccnn1C
InChIKey: RECMMBJKNQWDMZ-WIIYFNMSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 504.64, ALogP 3.07, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CCN2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JQWSJFZUJYHGOA-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 688.79, ALogP 3.3, HBA 12, HBD 2, PSA 163.92, QED 0.25
Compound (SMILES): Nc1ncn(-c2c(Cl)cc(C(F)CF)cc2Cl)c(=O)c1C(=O)Nc1cncc([C@H]2CCCCN2)c1
InChIKey: CUNCVWDUAGWLLO-QRWMCTBCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 163.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 523.37, ALogP 4.56, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C(C)C
InChIKey: QOEAJUYCONHKSS-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.06, ALogP 2.97, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3F)cc12
InChIKey: VWCHSDULCVCFCP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YOLXFQOVEHSXGK-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.51, ALogP 5.29, HBA 5, HBD 4, PSA 125.99, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QTYXMOPYOSNNPX-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 424.5, ALogP 1.89, HBA 6, HBD 4, PSA 114.79, QED 0.51
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCc3ccccc3)cc12
InChIKey: YXKSHWBSJVHDAB-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.59, ALogP 3.08, HBA 5, HBD 5, PSA 132.55, QED 0.14
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-CFMCSPIPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncc(OC)c4)CC3)C2)C1
InChIKey: RPYZUTVAIAMGGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 3.42, HBA 7, HBD 0, PSA 71.03, QED 0.66
Compound (SMILES): Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1
InChIKey: VWLARPQJDBXNHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4C[C@H](OC)C4)ccc3OC)c12
InChIKey: XTOCTCIKCKBZSK-FKBYEOEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.66, ALogP 4.06, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC1CC(N2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)C1
InChIKey: KUXIDLRENHOCPC-WSPTXZBUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.61, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C(C)C
InChIKey: CUCSWFUTPDSNPZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.61, ALogP 2.45, HBA 9, HBD 2, PSA 97.3, QED 0.57
Compound (SMILES): O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: OWLCHPACBLNFOA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured immediately by fluorescence polarization assay
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 397.8, ALogP 1.08, HBA 6, HBD 3, PSA 142.53, QED 0.62
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MHUXGGYHJQVASJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(CC)CC)c[nH]3)s2)C2CC2)cn1
InChIKey: ZHGYRNQODMMHDL-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora Kinase C (unknown origin) by mobility shift assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.58, ALogP 3.24, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C3CC3)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: ZKSNEIATQWBELI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.72, ALogP 5.6, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QKWYDAQMKOTWBJ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 4911 nM (pChEMBL 5.309999942779541)
Descriptors: MW 537.71, ALogP 3.63, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C#N)ccc1Br
InChIKey: TWDSMIGLXZUOAN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.67, ALogP 4.08, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-WQICJITCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to Cathepsin S (unknown origin) assessed as inhibition constant by Morrison equation based analysis
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCCC(=O)N2
InChIKey: HQPMYWQAMANVHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 541.7, ALogP 5.75, HBA 8, HBD 2, PSA 87.55, QED 0.33
Compound (SMILES): CCN(CC)CCNCc1ccc(-c2cn([C@H]3CC[C@H](O)CC3)c3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc23)cc1
InChIKey: ASTQPTWJBQDROB-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 648.7, ALogP 7.79, HBA 7, HBD 3, PSA 78.24, QED 0.11
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NVHNNMFMZXUGCM-NJOAMBNBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.51, ALogP 1.98, HBA 7, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNC/C=C/c3ccccc3)cc2)cc1
InChIKey: ZEUWCBOGDWKRHD-NTEUORMPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.66, HBA 5, HBD 3, PSA 93.78, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(S(=O)(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: FJVNKWJIYMJLFJ-LEWJYISDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 0.407 nM (pChEMBL 9.390000343322754)
Descriptors: MW 429.54, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUNMFPKFAOLCFS-DCHHJFKFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 377.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.96, ALogP 2.63, HBA 7, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): COc1cccc(F)c1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: QBMCEOOEYMRYQJ-SECBINFHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IAYZUSPSHIIGQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 415.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 466.46, ALogP 4.89, HBA 4, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(F)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OVROKLIDIOFYKN-JMPBASAESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 436.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PXCWWCGIHVDNOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused human PPAR-gamma transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 902.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.54, ALogP 5.11, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)c1)NO
InChIKey: JQJNIXATVHQVER-YXWZHEERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIKey: GYXKWVJXYABBJD-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of TNF-alpha secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.42, ALogP 4.53, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as inhibition of PRMT5-mediated symmetric demethyl-arginine (SDMA) level
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1CCCN(C)C
InChIKey: OJWKYIGIVDLVLT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.45, ALogP 2.99, HBA 5, HBD 3, PSA 103.69, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)C1CC1)CO2
InChIKey: WEFARBCOTCXKMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.43, ALogP 3.65, HBA 5, HBD 1, PSA 89.21, QED 0.77
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)n(C)c4)CC3)C2)C1
InChIKey: QGNKTRVGKDRABY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: HQBANERCERRPEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: KCOGRWOKCHRBNP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: HNXITMUSURZDEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 595.69, ALogP 5.03, HBA 10, HBD 3, PSA 120.95, QED 0.33
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: OUZHXPJJWTVTAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 585.61, ALogP 3.6, HBA 8, HBD 2, PSA 126.45, QED 0.35
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1CN1CCCCC1
InChIKey: GJVZRJZSQMLPEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant MAO-B (unknown origin) preincubated for 30 mins followed substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 401.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: CFKMKGYZQXHXDA-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: OOGOBUUIANYZRM-ALOJWSFFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 594.51, ALogP 7.64, HBA 6, HBD 3, PSA 73.31, QED 0.26
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)cc(C)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: OSRYJUIRSKYLGT-GNFJTHHVSA-O
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1206.52
Compound (SMILES): C=CC(=O)Oc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: RVUHIABFCDERTR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at RXRgamma (unknown origin)
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCn1ccnc1
InChIKey: WIQXJOIYUMSCOO-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.34, ALogP 0.56, HBA 5, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: VBUSXLRVELAZNR-MCZWQBSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 646.68, ALogP 7.49, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GYNICWGMHGMJAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 581.66, ALogP 4.72, HBA 10, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](N)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: NKEWKRPBXHXEIU-YOCNBXQISA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.67, ALogP 7.07, HBA 7, HBD 2, PSA 75.24, QED 0.22
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: PLISSMHOOAFUGE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.32, ALogP 3.91, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Antagonist activity at CDYL2 chromodomain (unknown origin) using UNC4848 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: XLRSFMDEDSFKAM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIKey: UKTYROIUESGFEH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2C2CC2)cc1
InChIKey: NMJQCVNZORIPEV-XTRLNYPVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 117.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 485.5, ALogP 2.33, HBA 8, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: YHZCEFCQEDUYKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 288.37, ALogP 2.7, HBA 4, HBD 1, PSA 62.82, QED 0.5
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(Cl)nc3)cc12
InChIKey: NVEYUVLJXBZRIH-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.97, ALogP 4.01, HBA 5, HBD 4, PSA 116.34, QED 0.15
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)Nc2ccccc2N)OC1=O
InChIKey: QECLOIUZLJFLMY-XNRLFCJISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 598.75, ALogP 3.03, HBA 10, HBD 4, PSA 164.87, QED 0.22
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: UBWFHXFIEWGHQT-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of human GluN1/GluN2C expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.34, ALogP 3.25, HBA 5, HBD 1, PSA 77, QED 0.61
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: YLPIRJDJFXGDEG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): CCCCCCCCCCOc1cc(/C=C/C(=O)O)ccc1O
InChIKey: PHWBXICOWIYPAW-ACCUITESSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin)
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.43, ALogP 5.01, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CC1(C)CN(c2cc(N3CCC4(CCCC(=O)N4c4ccc(Cl)c(F)c4)CC3)ncn2)C1
InChIKey: BZKBEABOPVGHFX-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.98, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCCOC)ccc3OC)c12
InChIKey: FFWOYVOYVTZCBB-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) using BFC substrate incubated for 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.68, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as reduction in SDMA level incubated for 24 hrs by in-cell western assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26