lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: ZHCRENWNQQRIFN-MNOVXSKESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 372.43, ALogP 1.82, HBA 7, HBD 3, PSA 111.63, QED 0.69
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCC3OCCO3)cc12
InChIKey: FROHJXDAMJOVMB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.29, ALogP 2.4, HBA 6, HBD 1, PSA 78.13, QED 0.59
Compound (SMILES): CC(C)c1ccc2c(c1)CC(C)(C)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: KYQIRHVSWVZKIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.66, ALogP 4.89, HBA 5, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(F)ccc3-n3nccn3)cc2s1
InChIKey: JSFQHRPUQZKVEN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.49, ALogP 3.59, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cccnc4F)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: LSGQRNDPEBKPTO-HEVIKAOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 652.82, ALogP 5.24, HBA 8, HBD 3, PSA 116.84, QED 0.19
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: DCRBPNLPIGIUMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 357.41, ALogP 3.4, HBA 7, HBD 1, PSA 82.57, QED 0.88
Compound (SMILES): COC(=O)CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: CVDWUXADDIFAMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 546.67, ALogP 4.76, HBA 9, HBD 0, PSA 91.85, QED 0.19
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(C(=O)NS(C)(=O)=O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: RSGVYLRHFUNROV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 509.56, ALogP 3.06, HBA 8, HBD 1, PSA 106.42, QED 0.44
Compound (SMILES): CO[C@@H](C)[C@@H](OC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: XKQLNDPUQSZBJW-DYZYQPBXSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of C-terminal human full length wild type MALT1 (329 to 824 residues) extracted from baculovirus infected Sf21 cells using Ac-Leu-Arg-Ser-Arg-Rh110-dPro incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.33, ALogP 3.38, HBA 10, HBD 2, PSA 133.38, QED 0.4
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCOCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: AVDRAJLZJDWTIS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612.57, ALogP 7.07, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: AMAFQLMNCHCHOF-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 587.07, ALogP 5.39, HBA 9, HBD 1, PSA 98.94, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ncn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: WFWLNOVVRXUXAU-ZWXJPIIXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 728.88, ALogP 5.02, HBA 11, HBD 1, PSA 139.34, QED 0.24
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@H]3CCCN(C(=O)N(C)C)C3)n2)cc1/C=C/c1ccccc1
InChIKey: YAUGFWQSGMQFLR-IWGBCORSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 489.58, ALogP 3.57, HBA 8, HBD 1, PSA 105.48, QED 0.51
Compound (SMILES): Cc1nc(CC2CCN(c3cccc(Cc4ccccc4)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: UFNKXGFNLZRXHU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.56, ALogP 3.35, HBA 6, HBD 3, PSA 115.65, QED 0.46
Compound (SMILES): C#CCCCCOc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1
InChIKey: RJDNOXQVMIHTPN-UADVVHAASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.65, ALogP 4.31, HBA 5, HBD 2, PSA 93.73, QED 0.16
Compound (SMILES): COC(=O)CCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: CRRWMCGEICTHML-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 569.55, ALogP 5.31, HBA 6, HBD 3, PSA 114.99, QED 0.19
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2ccccc2-3)c1
InChIKey: WWVCEWKMXLSTHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.58, ALogP 4.19, HBA 5, HBD 3, PSA 96.25, QED 0.24
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: WRCABVNIICMKRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.46, ALogP 5.41, HBA 5, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): Cn1nc(Cl)c2ccc(OCc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)c(F)c21
InChIKey: ARMHSRLKKWMRMO-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 636.08, ALogP 4.62, HBA 11, HBD 1, PSA 129.65, QED 0.23
Compound (SMILES): CCCCc1csc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: PDAUQWPAWLKIAK-SECBINFHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.35, ALogP 1.23, HBA 4, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)OC[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: MKYUOJPMQMBPCA-MLGOLLRUSA-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 decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.4, ALogP 2.04, HBA 5, HBD 2, PSA 97.55, QED 0.79
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: QIYSLGVPPFCBNO-BWAHOGKJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 473.57, ALogP 5.39, HBA 5, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: NECXMBSRIABCQV-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.39, ALogP 4.93, HBA 4, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: HXFXFABNFLUSSE-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 248.32 nM (pChEMBL 6.610000133514404)
Descriptors: MW 546.09, ALogP 7.22, HBA 2, HBD 2, PSA 49.94, QED 0.19
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1-c1cc(F)c(F)cc1F
InChIKey: ZKWMDFCZWUNUHN-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 326.27, ALogP 4.82, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: IGIUTMJEJVFPMI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.52, ALogP 5.07, HBA 6, HBD 2, PSA 98.38, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: HTNSPWIXJMKIEO-VWLOTQADSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.55, ALogP 5.17, HBA 4, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1CCC(=O)NO
InChIKey: XRBVBEFUQBJBFR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.48, ALogP 3.89, HBA 7, HBD 2, PSA 99.14, QED 0.39
Compound (SMILES): CC(C)CNC(=O)NCCCC#Cc1ccc2c(c1)OCO2
InChIKey: CWJNOLUWIURIMK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 302.37, ALogP 2.5, HBA 3, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3ccc(Cl)c(Cl)c3)ncc21
InChIKey: AJQMTIQJMOHZCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 384.27, ALogP 5.44, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): C[C@H](C(=O)OC1CCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZXZKEKBPLBVZPK-LSBKSBSASA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 5.74, HBA 5, HBD 0, PSA 84.23, QED 0.48
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: VVAIDPMHFTUECS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.88, ALogP 2.71, HBA 7, HBD 1, PSA 111.14, QED 0.55
Compound (SMILES): Cc1nc(CC2CCN(c3cccc(C(C)(C)C)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: QJPFMTKNXLVTNP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.54, ALogP 3.06, HBA 6, HBD 3, PSA 115.65, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: HVQHKTFBCLSMMY-XGAXZNKJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1701.01
Compound (SMILES): C=CCc1cccc(-c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)[nH]2)c1OC(=O)CO
InChIKey: YHAWGVDXTPPIJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant His-tagged ovine COX-1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 479.36, ALogP 6.34, HBA 4, HBD 2, PSA 75.21, QED 0.18
Compound (SMILES): O=c1[nH]c([C@@H]2CC3CCN2CC3)nc2c3c(sc12)-c1c[nH]nc1CCC3
InChIKey: MJWWMBBHELJWLE-AWEZNQCLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.48, ALogP 3.02, HBA 5, HBD 2, PSA 77.67, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2scnc12
InChIKey: XMVNOTHWKZJNMN-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 549.68, ALogP 4.09, HBA 10, HBD 2, PSA 147.12, QED 0.35
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2ccc(-c3ccccn3)cc2)s1
InChIKey: HPUOXZHVQKFFPO-IRLDBZIGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 479.61, ALogP 4.58, HBA 7, HBD 1, PSA 99.52, QED 0.26
Compound (SMILES): C#CCO/N=C/C1=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(=O)CCN3CCCCC3)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)CCC)C1
InChIKey: XVXUTLZZDOYBTH-QMRGPTFQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in PMA-stimulated human THP-1 cells assessed as reduction in cGAMP-induced INF-gamma release pre-stimulated with PMA for 48 hrs followed by compound addition for 1 hrs and measured after 24 hrs of cGAMP addition by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 800.9, ALogP 3.36, HBA 16, HBD 0, PSA 195.16, QED 0.05
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]2)cc1
InChIKey: HCGGLGNXCXTUQX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.49, ALogP 3.85, HBA 5, HBD 4, PSA 122.13, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)C[C@H]3CC[C@H](NS(=O)(=O)c4ccccc4)CC3)cc2)c[nH]1
InChIKey: GONLGHRRCZAPDQ-IRJFHVNHSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 467.6, ALogP 3.2, HBA 5, HBD 4, PSA 129.97, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Br)c(NS(=O)(=O)c2cc(Cl)ccc2C)c1
InChIKey: ILNNTYQMZBLWIS-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.7, ALogP 4, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)N(CCc2nc3ccccc3c(=O)[nH]2)Cc2cccs2)cc1
InChIKey: CHCNDJNLIDGUFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 553.64, ALogP 5.52, HBA 6, HBD 3, PSA 116.42, QED 0.22
Compound (SMILES): CCOCCN1CCN(c2ccc(-c3nc4c(NC5CCN(CC)CC5)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: PTDAZLRQASAIDZ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to RED-NHS-labeled human ROR1 kinase domain (460 to 752 residues) extracted from Sf9 cells assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 556.55, ALogP 4.44, HBA 7, HBD 2, PSA 72.55, QED 0.38
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(Cc4cccc(C(F)(F)F)c4)CC3)cc2N1
InChIKey: YYAPEWOIUUICBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 418.42, ALogP 4.13, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1cc(-c2nnn[nH]2)ccc1Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: WJLNLMWGUFNCNW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 418.4, ALogP 4.76, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): N#Cc1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3)cc12
InChIKey: DTRUEZMDEXGJQW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.39, ALogP 5.93, HBA 4, HBD 3, PSA 89.94, QED 0.36
Compound (SMILES): O=C(CBr)NCCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: AQAZROMXECCHGY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of N-terminus SYYHHHHHH-tagged human fructose 1,6-bisphosphatase C128S mutant extracted from Escherichia coli BL21 (DE3) cells using fructose1,6-bisphosphate as substrate assessed as NADP+ reduction to NADPH in presence of NADP+, PGI and G6PDH by spectrophotometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 519.22, ALogP 3.01, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CC(=O)c1csc(NC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: WNECMOGVEOFBIR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.37, ALogP 7.06, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: BHZNSWKZYRRMJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 4, HBA 4, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(F)c(F)c(Oc4cccc(F)n4)c3)n(-c3ccncn3)c2C1
InChIKey: XJXIKJBYNWXJQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: GFAYUVBSUOIFEH-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1790.93
Compound (SMILES): COc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: MGFVWVMYBAGWEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.99, ALogP 5.31, HBA 6, HBD 0, PSA 54.63, QED 0.36
Compound (SMILES): CCC1(CC)CNC(=O)c2ccc(-c3ccnc(N[C@H]4CC[C@H](NCCOC)CC4)n3)cc21
InChIKey: AFSJLHPHODWKEZ-MXVIHJGJSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.62, ALogP 3.9, HBA 6, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: WEEPZMRZJDFHIW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 485.94, ALogP 3.85, HBA 9, HBD 1, PSA 113.74, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: BOCOJTBDLONOHJ-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 241.38, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1[nH]cnc1C(=O)N1CCOCC1
InChIKey: YYZGLSGFMZDLJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQSGFRKM{Glu(Edans)} as substrate preincubated for 10 mins followed by substrate addition and measured at 60 secs interval for 30 mins by fluorogenic assay
Measurement: IC50 = 44590 nM (pChEMBL 4.349999904632568)
Descriptors: MW 369.21, ALogP 2.44, HBA 4, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): CC(C)CCN1CCCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIKey: JYFBEDLSEUEUKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.52, ALogP 2.01, HBA 5, HBD 2, PSA 89.95, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccnc(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: RGYHUILZHUZLSW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCN(C(=O)c5cnn(C)c5)CC4)nc3c2)CC1
InChIKey: JBMKMUQQQCQZPR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 553.64, ALogP 2.17, HBA 8, HBD 1, PSA 116.66, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n(C)n1
InChIKey: QNRIYHGGOHONAY-VWLOTQADSA-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 MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 2.82, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(I)cc32)cc1
InChIKey: JSOQOXKRPGRUTQ-RIYZIHGNSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LC3B (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 45 mins by AlphaScreen assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 377.18, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3ncccc3c2)c1
InChIKey: MDCFCXIIXGIIFF-QPJJXVBHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 319.32, ALogP 3.53, HBA 4, HBD 2, PSA 87.49, QED 0.57
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(S(N)(=O)=O)c1
InChIKey: IYJGGTBGNVPDEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.69, ALogP 3.62, HBA 6, HBD 1, PSA 116, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N(C)c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: HUAQAFSGHNIYKZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 534.56, ALogP 4.52, HBA 7, HBD 3, PSA 116.32, QED 0.37
Compound (SMILES): CN1CN(C[C@@H]2CCCO2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: SCFNZHRMMOKPEE-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 448.43, ALogP 0.92, HBA 7, HBD 2, PSA 104.11, QED 0.71
Compound (SMILES): c1ccc2sc(C3CNCCO3)cc2c1
InChIKey: BEKSXRQIGRPLQU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 4345 nM (pChEMBL 5.360000133514404)
Descriptors: MW 219.31, ALogP 2.56, HBA 3, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCCN(c3nn(-c4ccc(S(C)(=O)=O)cc4)c4ncnc(N)c34)C2)ccn1
InChIKey: PGTNUVAPYVIPFU-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.59, ALogP 1.6, HBA 11, HBD 2, PSA 158.22, QED 0.38
Compound (SMILES): CCC(=O)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21.Cl
InChIKey: HHNSBLZRGMHVGE-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 11.55 nM (pChEMBL 7.940000057220459)
Descriptors: MW 422.44, ALogP 3.59, HBA 7, HBD 1, PSA 77.63, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1
InChIKey: PROPOTQWIMVSMQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)cc1
InChIKey: KTPAXAGYXGNINF-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.42, ALogP 1.04, HBA 8, HBD 2, PSA 140.64, QED 0.61
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: GDUHZFHQEPBAQS-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 541.5, ALogP 4.83, HBA 5, HBD 4, PSA 125.99, QED 0.25
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: RMSYZAFFBNBKDN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 5.46, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc([N+](=O)[O-])c(OCc3ccc(Br)cc3)cc2o1
InChIKey: AZRYXQGKKFIDLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.16, ALogP 5.06, HBA 5, HBD 0, PSA 82.58, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: RNMDWRAAUBEAQA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate by EROD assay
Measurement: IC50 = 55230 nM (pChEMBL 4.260000228881836)
Descriptors: MW 875.99, ALogP 4.17, HBA 13, HBD 4, PSA 199.66, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)c1cc(Cl)nc2ccccc12)c1ccccc1
InChIKey: ZOJSTXOGECPLQK-INIZCTEOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 84660 nM (pChEMBL 4.070000171661377)
Descriptors: MW 324.81, ALogP 4.77, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3ccccc3-n3nccn3)cc2s1
InChIKey: SWJBFNAWLRQCDP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): CCCn1cc(-n2c(CC)c(C(=O)Nc3cccc(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: LNODPHQLBSCUEP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 446.51, ALogP 4.76, HBA 6, HBD 2, PSA 98.38, QED 0.41
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: RPUSEGPMQOCPCB-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 579.62, ALogP 6.55, HBA 6, HBD 3, PSA 114.99, QED 0.18
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-].[Na+]
InChIKey: VEOKXPVKWZWUBD-JVEHTWQBSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520, ALogP 1.2, HBA 7, HBD 5, PSA 171.13, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2N[C@]3(C(C)C)CC=C(C)C2C3)cc1
InChIKey: JMQAXOUBQCDULQ-UQJFVLDMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C6CCCCC6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: DOIXSHCFCUBJTP-CWTKIQHKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 733.94, ALogP 6.14, HBA 10, HBD 1, PSA 126.45, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CCc3c(C)[nH]c4cc(Cl)cc(Cl)c34)nn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](c2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC3=O)NC1=O
InChIKey: UQCOLFTVUKDAPC-SGPOQPMQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas G12V mutant (unknown origin) assessed as dissociation constant fluorescence anisotropy analysis
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 2365.58
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCNC1=O
InChIKey: FKZMAIDYJFRCFK-XNYGAFSLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate measured for 1 hrs by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.57, ALogP 2.15, HBA 6, HBD 3, PSA 122.83, QED 0.4
Compound (SMILES): O=C(O)CCCN(c1ccccc1F)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: GSMNHFFRZHFRGF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.35, ALogP 5.4, HBA 3, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): COC(=O)c1c(C)cc(O)c(Cc2c(O)cc(C)cc2O)c1O
InChIKey: RGHKWFUWQFZAJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.33, ALogP 2.5, HBA 6, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OCCOCCOCCOCCOCCOCCO)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCC(C)(CO)C(=O)NCCCCC(Cl)C(OCc3ccccc3[N+](=O)[O-])OCc3ccccc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
InChIKey: XNRJJOXRHUBARV-JHDJNTMOSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HeLa cell lysate incubated for 3 hrs by TRAP analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 4909.95
Compound (SMILES): CC(C)CN1[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: IQLVTJKFLJNKGG-LAQYFMENSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 633.24, ALogP 5.69, HBA 8, HBD 2, PSA 113.75, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1c(-c2ccc(F)cc2)nc2occn12
InChIKey: LZFISQFOUXESDH-SAABIXHNSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.4, ALogP 4.41, HBA 4, HBD 1, PSA 59.54, QED 0.57
Compound (SMILES): CC(c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1Cl
InChIKey: RDWSKJJOLMWQGY-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Binding affinity to HIV-1 reverse transcriptase K103N mutant assessed as inhibition constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 295.75, ALogP 2.78, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(NCCC)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: XSRNSKRSKXRIBI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.96, ALogP 4.02, HBA 9, HBD 2, PSA 140.77, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1)OC[C@H]1CCC[C@H]2NCCCC12
InChIKey: NTGFTYJFFYDSEL-YAELJHOLSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.39, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@H]3CCOC3)c3sccc3n2)n1
InChIKey: GJFLVTYJNBSDHW-JTQLQIEISA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.45, ALogP 3.48, HBA 7, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): CCc1c(C#N)c(NCC(N)=O)nc(SC(C(N)=O)c2ccccc2)c1C#N
InChIKey: XFZSBAOYOUMPQJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 (350 to 1600 residues) extracted from Escherichia coli BL21 (DE3)-codon plus-RIL cells in presence of SAM and hemimethylated DNA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.46, ALogP 1.6, HBA 7, HBD 3, PSA 158.68, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3F)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NHNPVKSKOBTUFO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: PZEJNUTVXGEJRR-XWEVFREBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 196.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 503.48, ALogP 3.53, HBA 7, HBD 2, PSA 122.74, QED 0.46
Compound (SMILES): CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4noc(C(C)C)n4)c(F)c3)CC2)nc1
InChIKey: XQSZLXRXPGLHLH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.55, ALogP 5.57, HBA 7, HBD 0, PSA 77.17, QED 0.38