lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@H]2/C(=C\c3ccc(O)cc3)C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: IYJRJPRFXWCDJW-MKKQBZRBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 526.59, ALogP 3.98, HBA 6, HBD 1, PSA 88.54, QED 0.51
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: ZIACTLZHQMBNPB-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 514.58, ALogP 3.9, HBA 8, HBD 2, PSA 136.06, QED 0.42
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CTWMWTJPMDQDHR-KEXODWOOSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.44, ALogP 3.97, HBA 4, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2cc(F)ccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: XUDAJNJUXJJPHI-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): O=C(O)C1CCCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIKey: RCHLBVJHOJWAMZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 461.95, ALogP 6.19, HBA 5, HBD 2, PSA 78.6, QED 0.36
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: RLWHVXPDYKGMNJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 514.65, ALogP 5.88, HBA 7, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN(Cc3ccccc3)CC3CC3)c(Cl)c2)cc1
InChIKey: KVMNWQWOGFLPGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.09, ALogP 5.73, HBA 4, HBD 1, PSA 66.48, QED 0.36
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: RNGXYARCEQWNBD-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 610.69, ALogP 1.52, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NC2(C)COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GLXYTHZWYIYGHX-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.5, ALogP 3.94, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KZSQPDJPAYDWML-YPKQDUGKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1408.65
Compound (SMILES): Nc1cc(-c2ccc3ocnc3c2)cc(N)n1
InChIKey: BQYWZKZPBPFDPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 226.24, ALogP 2.05, HBA 5, HBD 2, PSA 90.96, QED 0.66
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: ZFKQQXLECNVLOF-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 333.15 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.46, ALogP 3.62, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)c(Cl)c1
InChIKey: YZLXIQKGMBAIIA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 446.88, ALogP 4.24, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: XTGHVTLAJWMXAC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 597.77, ALogP 3.44, HBA 10, HBD 1, PSA 94.89, QED 0.28
Compound (SMILES): CN(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CYASXNGSXHIQKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.74
Compound (SMILES): CC1(N)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: RCRFSYHNZNAAKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.85, ALogP 3.6, HBA 4, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): CN1CC(ON(C)C(=O)c2n[nH]c3c2CN(C(=O)Nc2cccc(Cl)c2)CC3)C1
InChIKey: KIMDVDXYBVMTDY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.89, ALogP 1.97, HBA 5, HBD 2, PSA 93.8, QED 0.74
Compound (SMILES): CC1(O)CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: XKOFUQYPZBWALW-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.43, ALogP 4.34, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIKey: IOKQAXDJAARNRZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human hexa-His tagged MPS1 (515 to 795 residue) expressed in Escherichia coli BL2I-DE3 cells incubated for 4 hrs in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 475.55, ALogP 3.8, HBA 8, HBD 3, PSA 128.19, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCCC(F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PRHJEJIHMVYRIC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 557.59, ALogP 4.83, HBA 6, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2cnccn2)on1
InChIKey: LIPUHLQNSMVABA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.34, ALogP 4.67, HBA 7, HBD 1, PSA 98.73, QED 0.42
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3ccc(F)cc3c2=O)C2(CCCC2)C1
InChIKey: GPWCZOPPMPOCKX-JGHKVMFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.48, ALogP 3.65, HBA 5, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): CCCN1CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N(NC(=O)[C@H](C)N)CCCC1
InChIKey: PAUHWBZVHGCCSO-XNCRXQDQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 961.18, ALogP 2.56, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F.N
InChIKey: MAVYHINXUMVIRW-GJFSDDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 623.7, ALogP 7.4, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: ABMLCXHASODBAT-CYYJNZCTSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 514.54, ALogP 2.64, HBA 8, HBD 2, PSA 150.66, QED 0.48
Compound (SMILES): CCCCC#Cc1ccc(NC2CCCN(C(C)=O)C2)c(C(N)=O)c1
InChIKey: VQBTXNXMNNYCPX-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 341.46, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): O=C(NCCN1CCS(=O)(=O)CC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: KJRMJRKIIXIQES-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 1.46, HBA 7, HBD 1, PSA 100.85, QED 0.47
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cn(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: HCRXVBCEXCJJSV-LALUYCJQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(COC4)C3)c12
InChIKey: PSZRYKCNJHCNKN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.43, ALogP 2.7, HBA 6, HBD 3, PSA 95.17, QED 0.63
Compound (SMILES): CN1CCN(c2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)N(C)CCO5)C4)c2)CC1
InChIKey: XYDIVKJVPMUORM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.69, ALogP 1.14, HBA 8, HBD 1, PSA 96.87, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)oc3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: SHNXWYXUNYSCRR-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 397.45, ALogP 3.19, HBA 5, HBD 1, PSA 67.48, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(OP(=O)(O)O)c1
InChIKey: BKVOHWIPRBKZCC-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 521.9, ALogP 5.38, HBA 5, HBD 3, PSA 116.92, QED 0.26
Compound (SMILES): C=CC(=O)N1CC[C@@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: HIMUHMBGRATXMK-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 351.37, ALogP 1.48, HBA 5, HBD 2, PSA 103.97, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: RUIKSAVKHKMBED-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 528.68, ALogP 3.12, HBA 8, HBD 4, PSA 136.55, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cc(-c2cnc3c(c2)C2(CC2)CN3)ccc1N
InChIKey: WPABMSKPBVBVGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.49, HBA 4, HBD 2, PSA 71.25, QED 0.84
Compound (SMILES): CC(=O)NCCNCc1cccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)n1
InChIKey: FHHVDUXOPGGZLC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.92, ALogP 3.88, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): Cc1cc(CC(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)no1
InChIKey: IJEGHHSDTACIKA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 501.37, ALogP 3.42, HBA 6, HBD 2, PSA 109.05, QED 0.44
Compound (SMILES): CS(=N)(=O)c1cn(CC2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: JTZXVJGXDFHEJA-MIGPJLALSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 603.79, ALogP 4.31, HBA 7, HBD 3, PSA 118.73, QED 0.4
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIKey: MWSYVZTUNLPXHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 461.96, ALogP 3.84, HBA 8, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: FKIFKWIBGGNKIY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.64, ALogP 2.28, HBA 8, HBD 3, PSA 124.1, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: NJSZJZFTXZJZNG-GJFSDDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 539.7, ALogP 7.23, HBA 8, HBD 2, PSA 125.38, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)CC1
InChIKey: JDIMPVMRIQKURE-BJHJDKERSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 468.46, ALogP 3.07, HBA 8, HBD 2, PSA 132.86, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCC(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIKey: KCLNCEAGZDHJED-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 719.93, ALogP 6.09, HBA 8, HBD 3, PSA 140.01, QED 0.14
Compound (SMILES): Cc1ccc(C(NC(=O)c2cc(C)c(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1
InChIKey: NHETWTGEHYYFRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.43, ALogP 4.84, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(CO)CC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: SOXYPZNSJSMZFU-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.7, ALogP 3.21, HBA 8, HBD 3, PSA 124.1, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5Cl)CC4)ccc3C2=O)C(=O)N1
InChIKey: AMCXFEHISBTPPD-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.95, ALogP 3.48, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCC(c3ccccc3)CC2)o1
InChIKey: BZOLKXSFTMRASS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 387.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 430.51, ALogP 3.22, HBA 8, HBD 1, PSA 103.07, QED 0.52
Compound (SMILES): COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccc(F)cc4o3)=N[C@H]2c2ccccc2Cl)c1
InChIKey: FCTJFJYSHYKOGX-QFIPXVFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 534.94, ALogP 4.83, HBA 9, HBD 3, PSA 130.74, QED 0.31
Compound (SMILES): NC(=O)CNC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KEOFIOMENVMPNF-TXEJJXNPSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.39, ALogP 3.35, HBA 2, HBD 3, PSA 87.98, QED 0.61
Compound (SMILES): Cc1conc1C[C@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZBYUPJQFQJKKTD-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 400.4, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)N1
InChIKey: LWPPVRZWNRKLJH-XHSDSOJGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): Cc1c(C(=O)Nc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: XSLDQWWKFGBIAS-KTMFPKCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.57, ALogP 6.69, HBA 6, HBD 2, PSA 91.87, QED 0.2
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCSCC1
InChIKey: HAIHLJAYGYHXQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.51, ALogP 3.69, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: VFXCTBSQWRJOQQ-JLHYYAGUSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 343.43, ALogP 4.57, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2nc(N)cc(C)c2C(F)(F)F)C3)[C@@H](C)C1
InChIKey: GHZYVXVIHYEWRM-BVOGOJNSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange measured after 18 hrs by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 587.69, ALogP 4, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cccc(O)c5)nc43)CC2)c1
InChIKey: UWKWKZAKHQNLKT-RHNCMZPLSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.52, ALogP 4.16, HBA 8, HBD 3, PSA 128.18, QED 0.41
Compound (SMILES): O=C(NCC1CCOCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: XSQXLXLDTBZQPG-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.36, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3cccc(C(F)(F)F)c3)c2NC(=O)CCl)c1
InChIKey: LRLBRBCTZRBLDS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.97, ALogP 5.73, HBA 7, HBD 2, PSA 81.59, QED 0.3
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCC(=O)NO)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: BQWOADPHKHJFSX-XYOKQWHBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.63, ALogP 3.16, HBA 7, HBD 5, PSA 153.22, QED 0.08
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3ccc(C(F)(F)F)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: XGCGICHLRHOBJZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 665.99, ALogP 6.82, HBA 9, HBD 4, PSA 154.63, QED 0.14
Compound (SMILES): CC(F)(F)CNC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIKey: IJCMVIBDWCAJAI-KXBFYZLASA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 636.54, ALogP 6.07, HBA 6, HBD 3, PSA 125.8, QED 0.23
Compound (SMILES): CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CCCC1
InChIKey: UPRLBZAKOBCZNA-RDJZCZTQSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 457.53, ALogP 3.41, HBA 8, HBD 1, PSA 119.67, QED 0.67
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCO[C@H](CO)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: LWKNQIAJTJYTIS-NRFANRHFSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 555.7, ALogP 3.21, HBA 8, HBD 3, PSA 124.1, QED 0.45
Compound (SMILES): CCCCNc1nc(N)nc2ccc(C(C)c3ccccc3)nc12
InChIKey: BLAVUOGNOLKBKO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.43, ALogP 3.97, HBA 5, HBD 2, PSA 76.72, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: DLXOHRWBSQWBAJ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.6, ALogP 1.97, HBA 8, HBD 3, PSA 155.04, QED 0.38
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)NC1=O
InChIKey: VAZKILYUAYRQMT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.41, ALogP 4.25, HBA 6, HBD 4, PSA 117.27, QED 0.48
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: SHKFXGKZYGRMOX-YMPZKCBVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 471.71, ALogP 6.92, HBA 5, HBD 2, PSA 62.05, QED 0.23
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)CC1)N1CCNC[C@H]1c1ccccc1
InChIKey: CQAKGNOVAIFUQD-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 473.58, ALogP 2.5, HBA 6, HBD 2, PSA 90.7, QED 0.61
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1
InChIKey: FICBTKLLNFBMSQ-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.44, ALogP 2.89, HBA 5, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1
InChIKey: NNIGCQKMLQLPDE-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.45, ALogP 3.5, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cc1
InChIKey: UPAOLDCFWMXVHM-LFIBNONCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 535.45, ALogP 4.65, HBA 6, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: AXYOZQRIFBEKEN-APYJYERMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.7, ALogP 4.71, HBA 5, HBD 1, PSA 82.85, QED 0.54
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccccc2)o1
InChIKey: VQODBXUPRRJDAB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.92, ALogP 3.58, HBA 4, HBD 0, PSA 53.76, QED 0.73
Compound (SMILES): CC(C)c1ccc(C(=O)C(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: SIWXTEBQTFAPMD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 2, HBA 6, HBD 0, PSA 90.19, QED 0.61
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ccccc3C2=O)C2(CCCC2)C1
InChIKey: QGSBFNGNCGMASB-IHKRANBOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.64, ALogP 4.77, HBA 3, HBD 1, PSA 60.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(NCC4CC4)nc3c2)c1
InChIKey: ZGAZEYAYMLPUNQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.95, ALogP 5, HBA 8, HBD 2, PSA 103.77, QED 0.34
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
InChIKey: GLRROHFNBXFFLG-MBYNOQGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 656.83, ALogP 7.69, HBA 5, HBD 4, PSA 116.34, QED 0.05
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c2)nc1
InChIKey: CUSOCCDBVULJSA-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.39, ALogP 2.87, HBA 7, HBD 5, PSA 158.75, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C
InChIKey: KJSNLKYJBPMGST-JBKWALOGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2582.19
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCCCC2
InChIKey: LYEWOJDPFQGQBP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 358.46, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2noc3ccccc23)c1
InChIKey: BPLDSWPCTGKUFN-NSHDSACASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.43, ALogP 3.46, HBA 8, HBD 1, PSA 98.73, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2
InChIKey: PXFGYVUUDVBBCL-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 347.5, ALogP 2.9, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): Cn1ccnc1CNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: WYKIIXZMBIBPIQ-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.48, ALogP 4.87, HBA 3, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2C1=O
InChIKey: GSHBBTPLAUIEOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 557.48, ALogP 4.59, HBA 6, HBD 1, PSA 78.11, QED 0.49
Compound (SMILES): CCCCn1c(CC)nc2ccc(-c3cc(N)nc(N)c3)nc21
InChIKey: HINVECUKBZWJTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.41, ALogP 3.02, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2)cc1OC
InChIKey: CMGAPARDPFBXRB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.5, ALogP 2.71, HBA 7, HBD 2, PSA 100.21, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2ccccc2Cl)CC1c1ccccc1
InChIKey: ORNAFSLOXVSFBM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 314.82, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)C2CC(OC(F)F)C2)CC4)n1
InChIKey: RXBBILWUSSSLFC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 469.32, ALogP 4.78, HBA 4, HBD 1, PSA 63.15, QED 0.6
Compound (SMILES): CCOc1cc(N2Cc3c(cc([C@@H](C)N4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1
InChIKey: RQOOVRJCPYZPTN-NQIIRXRSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 587.62, ALogP 5.01, HBA 7, HBD 0, PSA 72.72, QED 0.35
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIKey: JFMKIJDUIQGGII-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.65, ALogP 3.25, HBA 7, HBD 2, PSA 76.63, QED 0.66
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: OUHGBSZZOWVTDI-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 638.9, ALogP 6, HBA 8, HBD 3, PSA 126.94, QED 0.15
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN(CC)CC)cc2)cc1
InChIKey: AHPKGTOVRRQXOX-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 643.01, ALogP 10.51, HBA 4, HBD 0, PSA 24.94, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1
InChIKey: LUURZPBLEVSXGP-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: HyPerBlu SMOX enzymatic assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 479.54, ALogP 4.04, HBA 7, HBD 2, PSA 106.21, QED 0.33
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)NC1(CO)CCC1
InChIKey: NYGXQZPYOJQSFW-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.17, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XTNRKNGEVHXRPM-MWRLJSDOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of tEGF-A[HA] binding to biotinylated human PCSK9 incubated for 2 hrs by ELISA based competitive binding assay
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2711.98
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O
InChIKey: ZPXLMJKRHZDVRF-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.48, ALogP 4.09, HBA 5, HBD 4, PSA 132.8, QED 0.36