lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccsc1C1CNCCO1
InChIKey: YSLINHXNNWJQAZ-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 187.24, ALogP 1.55, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XJYGXVZHLKJDMU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.54, ALogP 2.9, HBA 7, HBD 1, PSA 79.52, QED 0.63
Compound (SMILES): CCCC#Cc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: PEAOMBUSAQHKLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.33, ALogP 2.75, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccc2C#N)N=C(c2ccccc2)c2ccccc21
InChIKey: BQTWIHUZHMHANJ-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 542.65, ALogP 3.65, HBA 7, HBD 3, PSA 126.69, QED 0.42
Compound (SMILES): Cc1ccc(C)c(C(C(=O)NC23CC(C)(C2)C3)N(C(=O)Cc2cnn(C)c2-c2ccccc2)C2CCCC2)c1
InChIKey: LQJMTVWVCMUDSL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.71, ALogP 5.82, HBA 4, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): Cc1cc2c(cc1-c1cncc(/C=C/C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: PFQZTJBAXDDLHT-VOTSOKGWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): NC(=O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: ZETCEVNEMBQGLU-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 331.33, ALogP -0.24, HBA 6, HBD 3, PSA 123.65, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNCc2cccc(c2)CNCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)[C@@H](C)O
InChIKey: BDZZOYZERDXNHR-LOXPWSRZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (1 to 117 residues) assessed as dissociation constant incubated for 4 hrs by fluorescence polarization assay
Measurement: Kd = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2224.51
Compound (SMILES): O=C(O)C1=C(C[Se]c2ccccc2C(=O)Nc2ccccc2)CS[C@@H]2[C@H](NCc3cc(F)cc(Cl)c3)C(=O)N12
InChIKey: YPHBQNCHBXVWGO-YIXXDRMTSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 77830 nM (pChEMBL 4.110000133514404)
Descriptors: MW 630.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1[C@@H](F)[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MLSUISRILRCKRC-YWRHOLOPSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to HIF-2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2165.3
Compound (SMILES): NS(=O)(=O)N1CC(CNc2cc(C(F)(F)F)nc3ccc(Cl)cc23)(c2ccc3ccccc3n2)C1
InChIKey: NNUBDNXUIZJKCN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 521.95, ALogP 4.32, HBA 5, HBD 2, PSA 101.21, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BCJQKHSFJICNSX-NPBSHTHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 498.62, ALogP 4.16, HBA 6, HBD 1, PSA 74.02, QED 0.37
Compound (SMILES): CCCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(C)=O
InChIKey: DOJARKZHQUCCCD-YBEIKGQFSA-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 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.65, ALogP 2.32, HBA 12, HBD 1, PSA 164.26, QED 0.21
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCSCC3)n2c1
InChIKey: GXILWEPGBLGCNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.47, ALogP 3.57, HBA 4, HBD 0, PSA 37.61, QED 0.71
Compound (SMILES): CCCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: LEANDZSQZPXMNZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): CN(C)C1CN(c2nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc3c3c2ncn3[C@H]2[C@H]3CN[C@@H]2C3)C1
InChIKey: OAOCNUDAFDIMDI-VXOHWXBUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.05, ALogP 5.19, HBA 7, HBD 2, PSA 69.45, QED 0.33
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: KFYCVWPQNZGOHF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.67, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)Oc2ccc(N(C)N=O)cc2)c1C
InChIKey: FKBGGHJHIOKBQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 375.43, ALogP 5.38, HBA 5, HBD 1, PSA 71, QED 0.27
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(F)ccc2C)n1
InChIKey: ZGJBXIRLSDRIJN-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2nccn12
InChIKey: FTVQHQKWHIIDKY-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cnn(C)c1
InChIKey: MQYXQNIEDHEPJL-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 3.77, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: HWGCCMOZZZHFBF-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 727.89, ALogP 5.62, HBA 10, HBD 1, PSA 126.45, QED 0.23
Compound (SMILES): Cc1sc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: NINGAHKXBQNPJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity human CA IX assessed as inhibition constant
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 334.43, ALogP 2.7, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: KRKDMNIIBISVSY-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.59, ALogP 3.58, HBA 4, HBD 2, PSA 92.5, QED 0.6
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(CC2CC2)CC3)cn1
InChIKey: VKZKNQWEJABXCW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 448.48, ALogP 2.45, HBA 7, HBD 2, PSA 122.35, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)[C@@H](N)CC(=O)O)C2)cc1C(=O)Nc1ccccc1Cl.Cl
InChIKey: GQZXKUPSBRNTLG-KYLFUZKPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in FRT cells co-expressing ANO1 and YFP assessed as inhibition of 5HT-induced increase in iodide influx preincubated with compound for 10 mins followed by 5-HT addition and measured after 8 sec by YFP fluorescence quenching analysis
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.98, ALogP 1.28, HBA 7, HBD 4, PSA 168.13, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: SGLDSCCAIPBGDB-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 445.88, ALogP 4.61, HBA 5, HBD 2, PSA 118.41, QED 0.42
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BMTFRKFCAGGNKN-FSQRCENFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 596.9, ALogP 7.05, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@H]1NCCC1O)C2.Cl
InChIKey: BQQOXRLYHFQCKL-MRUATQDUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.51, ALogP 3.89, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@]1(C)C[C@@](C)(N2)[C@H](O)CO1)Cc1nnn(C)n1
InChIKey: ZSFCSVBUTUAFEQ-YWKICRBNSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 620.78, ALogP 3.19, HBA 10, HBD 3, PSA 137.74, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c(C)c1
InChIKey: RNPBFWOAZVLPOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 566.15, ALogP 6.79, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(F)cccc43)C(=O)N2C2CC2)cc1
InChIKey: PIDWFNMATOMHLU-RJVDGOOFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3465 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.5, ALogP 2.56, HBA 6, HBD 2, PSA 121.93, QED 0.68
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: TUFHFNQQSCIPKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 858.93, ALogP 9.64, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: CEUILOOLSJTSTF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 487.6, ALogP 2.97, HBA 5, HBD 3, PSA 93.78, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCCCC2)ns1
InChIKey: FEXXOJKMFUGYHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: RJDAEIBUOZRBAH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.53, ALogP 4.8, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): O=C(Nc1ccc2ccoc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: CCXKRXXFYBZXJI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.74, ALogP 4.82, HBA 2, HBD 2, PSA 58.03, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N3CCCC3)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: XAKADZHTXYWSEG-TZIWHRDSSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.63, ALogP 2.53, HBA 10, HBD 1, PSA 97, QED 0.52
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): CCCc1ccc(N2CCC(Cc3nc(C)c(O)c(C(=O)NCC(=O)O)n3)CC2)cc1
InChIKey: HJTSKEIXFBOURP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.52, ALogP 2.72, HBA 6, HBD 3, PSA 115.65, QED 0.59
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild-type EGFR using poly[Glu:Tyr] (4:1) as substrate incubated for 120 mins in presence of [gamma33P]-ATP by Radiometric hotspot kinase assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)cc21
InChIKey: IBXBOMPGUYVKJY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.9, ALogP 3.27, HBA 8, HBD 1, PSA 112.41, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(COC(=O)c6ccc(C(F)(F)F)cc6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: XGXKDTAGEAKZNF-IMHFJOOTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 656.78, ALogP 8.04, HBA 5, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCSCC4)CC5=O)n3)nc2)CC1
InChIKey: SQSRZRRNUPUKAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.63, ALogP 4.4, HBA 9, HBD 1, PSA 83.48, QED 0.54
Compound (SMILES): COc1cc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c2cn[nH]c2c1
InChIKey: XPRITDTZNCQPNE-ROPPNANJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 3.42, HBA 9, HBD 2, PSA 105.89, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)cc1[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C
InChIKey: YPZGIECBZQMWSI-LOAGWBBBSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 489.1, ALogP 7.13, HBA 2, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2ccccc2)s1)C1CCS(=O)(=O)C1
InChIKey: MHFCTMHTRYPLTR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 28430 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.96, ALogP 3.96, HBA 8, HBD 0, PSA 106.3, QED 0.31
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-GFCCVEGCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](N(C)CC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: WTSRJPFOHXXLJD-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.61, ALogP 3.37, HBA 9, HBD 1, PSA 100.88, QED 0.4
Compound (SMILES): CC(C)Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12
InChIKey: ADDHFEINRYJUPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 343.39, ALogP 1.89, HBA 8, HBD 2, PSA 102.25, QED 0.73
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(OCCO)cc2o1
InChIKey: XACHEDBWDVSWRJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.47, ALogP 3.59, HBA 6, HBD 2, PSA 105.84, QED 0.46
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCc1cc(NC(=O)NCc2ccc(OC(F)(F)F)cc2)ccc1-3.[Cl-]
InChIKey: HGGYWJKWWLYSJW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.52, ALogP 5.59, HBA 4, HBD 2, PSA 72.7, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ACKCQHJNVGJWFC-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 425.47, ALogP 4.21, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: KBCNIYGHYXKYMH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.44, ALogP 4.5, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): CN(CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIKey: PJPASQWPOFLGOR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 878.15, ALogP 9.53, HBA 3, HBD 0, PSA 35.79, QED 0.06
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CC=C(c3cccc(OCc4ccc(C5CC(F)(F)C5)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIKey: HCPCGPDVYFTMGM-SANMLTNESA-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 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 648.68, ALogP 6.45, HBA 8, HBD 1, PSA 98.94, QED 0.2
Compound (SMILES): OCc1nc2c(-c3ccc(O)cc3)c(O)c(O)c(-c3ccc(O)cc3)c2s1
InChIKey: QHJIVTAVPXITRD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.41, ALogP 3.95, HBA 7, HBD 5, PSA 114.04, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(=O)C(F)(F)F)CC4)CC5=O)n3)nc2)CC1
InChIKey: TWRWYDOTNQEUKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.59, ALogP 4.06, HBA 9, HBD 1, PSA 103.79, QED 0.44
Compound (SMILES): Cn1nc(O[C@H](c2ccnc(OCC(F)(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21
InChIKey: BMQDPHODVMANDJ-GFCCVEGCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 500.34, ALogP 1.52, HBA 10, HBD 2, PSA 153.56, QED 0.36
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(CC2CCNC2)C1
InChIKey: KSVIHZLSTDDEOU-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.94, ALogP 3.45, HBA 6, HBD 2, PSA 100.36, QED 0.58
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cn([C@H]2C[C@H](C)N(C)C2)nc1F
InChIKey: PACLARCEDXXYFE-HKUYNNGSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.68, ALogP 3.87, HBA 12, HBD 1, PSA 132.95, QED 0.31
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: VJSILPDRRIUKOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.37, ALogP 4.78, HBA 4, HBD 3, PSA 112.95, QED 0.35
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RJLOQAAMVAKYPN-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.32, ALogP 4.92, HBA 4, HBD 2, PSA 99.06, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(C#N)cs2)c1
InChIKey: GVPKJKJHQRQCLK-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 321.38, ALogP 2.24, HBA 5, HBD 2, PSA 99.06, QED 0.9
Compound (SMILES): C=CCc1ccc(OC(=O)CCC)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: DFOBPOGBLRECAR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ER-alpha transfected in human HepG2 cells incubated for 24 hrs by 3xERE-driven luciferase reporter assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.43, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIKey: OSAIELIBVSOHIJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 576.01, ALogP 5.97, HBA 11, HBD 1, PSA 139.35, QED 0.1
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(Br)c2)c1
InChIKey: OQTFUBVKYZTEIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 14530 nM (pChEMBL 4.840000152587891)
Descriptors: MW 349.19, ALogP 3.19, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IIVJNZBQYHPYFD-KRQFVHPKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 375.82, ALogP 1.73, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): O=c1oc2ccccc2cc1-c1ccc(Br)cc1
InChIKey: WGHLTJMVFCIUON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.14, ALogP 4.22, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: IXRXSNWNNPQCSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CCOC(=O)/C(F)=C/c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH]c3ccccc23)cc1
InChIKey: NYTCIOZIORKEJE-BIWBSIMWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S extracted from Escherichia coli using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by FRET-based enzymatic cleavage assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.57, ALogP 5.52, HBA 5, HBD 3, PSA 109.52, QED 0.19
Compound (SMILES): CNCCCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: IBITZCBSGNRLIH-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.84, ALogP 4, HBA 5, HBD 2, PSA 80.05, QED 0.61
Compound (SMILES): Cc1nc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)ccc1F
InChIKey: USPBCSTWIXUKKI-LLVKDONJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 3.56, HBA 6, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): Cc1c([C@H](C)c2c(F)cccc2F)nc(SC2CCCCC2)[nH]c1=O
InChIKey: QWLPFOROZPPJHY-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.46, ALogP 4.93, HBA 3, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(CF)c1C#N
InChIKey: XCILNSOVDTXRMC-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.5, ALogP 3.54, HBA 6, HBD 2, PSA 63.98, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCC4)n3)cc2)CC1
InChIKey: PDXQGJLKBFEXQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.61, ALogP 3.14, HBA 8, HBD 0, PSA 97.63, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(-c3nn(-c4ccccc4)c(N)c3C(=O)Nc3ccc(C(C)C)cc3)c2c1
InChIKey: PCTCXZTYWYCRCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 465.56, ALogP 5.99, HBA 5, HBD 3, PSA 97.96, QED 0.29
Compound (SMILES): O=C(CCCc1ccc(-c2ccnc3ccc(F)cc23)cc1)Nc1ccc(F)cc1
InChIKey: ZXDQAOWPZDCRRU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 402.44, ALogP 6.14, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: FPAMAYZOCNUDOQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.53, ALogP 4.67, HBA 6, HBD 4, PSA 133.17, QED 0.18
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)cc1
InChIKey: UHRDFAQPOWDZAK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): COc1cc2c(N(C)C3CCN(C4CCCC4)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: LXJPLBNJADMRRH-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 606.9, ALogP 6.9, HBA 8, HBD 0, PSA 57.2, QED 0.27
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1OC(F)(F)F)c1ccccn1
InChIKey: PQKWONQKSGFPCS-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 2702 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.31, ALogP 4.06, HBA 4, HBD 1, PSA 63.04, QED 0.92
Compound (SMILES): COCc1ncc2c(-c3nc4cc(F)c(OCCOC(=O)OC)cc4s3)cc(C)cc2n1
InChIKey: HMIDMYJUCXBGDW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.48, ALogP 4.66, HBA 9, HBD 0, PSA 92.66, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1ccc(F)c(Cl)c1
InChIKey: WLFJCVUXOKUZOA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 427.84, ALogP 4.23, HBA 5, HBD 1, PSA 64.74, QED 0.52
Compound (SMILES): COc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC[C@H](O)C4)s3)n2)ccc1N1CCN(C)CC1
InChIKey: ZJGKYVNVMABSMF-SFHVURJKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 550.71, ALogP 3.8, HBA 12, HBD 2, PSA 102.77, QED 0.35
Compound (SMILES): COc1ccc(C2CC2CNc2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIKey: KTEXTXXWKLZMCP-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.45, ALogP 4.42, HBA 4, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCn1nc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1C
InChIKey: RNCRRFDHODBLRY-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.39, ALogP 1.84, HBA 5, HBD 2, PSA 93.09, QED 0.88
Compound (SMILES): Cc1nc(N2CCn3c(nnc3C(F)(F)F)C2)nc(C)c1CC(=O)O
InChIKey: LKUHPERGTRFGGC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 356.31, ALogP 1.35, HBA 7, HBD 1, PSA 97.03, QED 0.89
Compound (SMILES): Cc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2.Cl
InChIKey: QCMXCRCLZLSSKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 343.43, ALogP 4.7, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)N(C)C)c1cccc2ccccc12
InChIKey: RKTASNPWOJUCPU-ZELAZJAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 486.57, ALogP 3.06, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccc(F)c(F)c4)c(C)c3[nH]2)c1
InChIKey: WIBBVUFRZMSAQI-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.49, ALogP 4.71, HBA 3, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(F)c3)cc12
InChIKey: BKHSPJZFBLJUOW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 294.29, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: ZUFHZMHKCFCIHV-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 507.64, ALogP 4.71, HBA 5, HBD 1, PSA 74.35, QED 0.41