lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccccc1
InChIKey: JDPZWUGPIRDPKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.41, ALogP 2.3, HBA 4, HBD 3, PSA 93.45, QED 0.64
Compound (SMILES): Cc1cnc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
InChIKey: ULPISFOUUDRJFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 5.44, HBA 7, HBD 1, PSA 95.7, QED 0.37
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(N4CC(N)C4)c3)cc2c1
InChIKey: NQRNCMCZKKSTEC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.46, ALogP 2.43, HBA 7, HBD 2, PSA 101.96, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: DXMOVGRUXPNRRX-ABFSSZHISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1090.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: RLKMMHRBGGXLNS-DBQPWCSESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1259.53
Compound (SMILES): Cl.O=c1[nH]cc(-c2cc(C3CCC3)c(Cl)nn2)c(=O)[nH]1
InChIKey: KMYXCWUCZLYHON-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 278.7, ALogP 1.44, HBA 4, HBD 2, PSA 91.5, QED 0.87
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N4CCNCC4)nn23)c(C(F)F)n1
InChIKey: RTLQWMBFNBREEO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.37, ALogP 1.06, HBA 8, HBD 2, PSA 92.38, QED 0.71
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccn23)n1
InChIKey: HUGRBGCUACEWQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 3.21, HBA 7, HBD 2, PSA 102.03, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cn1
InChIKey: PDUYXHAKBPQUGI-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 624.59, ALogP 4.91, HBA 6, HBD 1, PSA 120.77, QED 0.21
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2cc3c(cc2O)OCO3)cc(OC)c1O
InChIKey: OIDNTCANBLLREE-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.4, ALogP 3.44, HBA 8, HBD 3, PSA 102.3, QED 0.58
Compound (SMILES): COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)c2noc(C)c2[N+](=O)[O-])cc1
InChIKey: DVJHBYSSZLZVAO-AUSIDOKSSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 518.48, ALogP 3.49, HBA 9, HBD 1, PSA 157.87, QED 0.24
Compound (SMILES): NC(=O)C(S)C1CCCC1
InChIKey: PZCQMHXINBJVBB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 159.25, ALogP 0.96, HBA 2, HBD 2, PSA 43.09, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)C(F)(F)CCN2C(=O)c1cccc(Cl)c1
InChIKey: HJSDDPZVKLGJLZ-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.35, ALogP 6.63, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)CC1
InChIKey: AQTNUGRRZDRZIA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) by ITC analysis
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.44, ALogP 2.49, HBA 7, HBD 2, PSA 104.81, QED 0.84
Compound (SMILES): O=c1ccoc2ccc(OCCCCCN3CCCCC3)cc12
InChIKey: OJASZQHWGXVNPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 315.41, ALogP 3.83, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C1c2cccc(F)c2C(=O)C1(O)O
InChIKey: ZYOWGKVMQVHSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 196.13, ALogP -0.11, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COC(=O)c1cccc2nc(NC3CCCCC3)[nH]c12
InChIKey: XWJCOYHJMQKLJS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.34, ALogP 3.09, HBA 4, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): CCOC(=O)[C@@H](Cc1ncccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: DGKQGJVFBMUMLC-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.48, ALogP 2.75, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RSDODWDGOTXMEA-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 3630.4 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.44, ALogP 4.85, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CC[N+](C)(Cc4ccc(Br)cc4)CC3)cc1)C2.[Br-]
InChIKey: CIDQLBSJYTXEPY-RSOFWHLMSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 548.5, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): CCC(=O)N[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(S(C)(=O)=O)cccc34)n2)C1
InChIKey: OFVNWSJOGCICRX-OLZOCXBDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.54, ALogP 2.72, HBA 7, HBD 4, PSA 128.87, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: DQUUKYATKWSSMT-VCHYOVAHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.46, ALogP 3.37, HBA 7, HBD 2, PSA 91.65, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/OC)ccc21
InChIKey: JEQHOCLLWCPVHH-GZTJUZNOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin) using biotin-KVEKIGEGTYGVVYK as substrate by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.52, QED 0.51
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2OC)nc2[nH]ccc12
InChIKey: DBMBMBNEFVQIKO-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 436.52, ALogP 3.03, HBA 7, HBD 2, PSA 95.61, QED 0.61
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: LWRPKFJHWQFECV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.73, ALogP 6.93, HBA 6, HBD 3, PSA 88.76, QED 0.17
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccc(C(F)(F)F)cc2)ncn1
InChIKey: LCYJTMHNROCZQV-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.44, ALogP 3.5, HBA 5, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccccc34)cc2)cc1
InChIKey: QRCCYPSGLCYDNW-NDEPHWFRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.66, ALogP 5.83, HBA 4, HBD 1, PSA 53.01, QED 0.39
Compound (SMILES): N#CCC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: DTKMQFSLZGYLGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.52, ALogP 2.69, HBA 8, HBD 3, PSA 132.27, QED 0.46
Compound (SMILES): CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(CCC(C)(C)O)nc12
InChIKey: LXCCNOVIBHSZDJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.45, ALogP 3.93, HBA 6, HBD 2, PSA 83.28, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NO
InChIKey: PGIMJXVXZNOYGC-NLDZOOGBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 569.66, ALogP 2.57, HBA 5, HBD 6, PSA 152.42, QED 0.11
Compound (SMILES): CC(C)=CCCC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: LRHGVTIXTGXSSF-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 329.23, ALogP 0.92, HBA 3, HBD 5, PSA 144.16, QED 0.33
Compound (SMILES): Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: RNRMENOFFOPUFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.84, ALogP 2.66, HBA 8, HBD 2, PSA 109.92, QED 0.64
Compound (SMILES): CCO[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(CO)[C@@H]12
InChIKey: NSVBWELJSPKIOJ-IRUJWGPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 64740 nM (pChEMBL 4.190000057220459)
Descriptors: MW 254.28, ALogP 0.99, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: OLNVWBLTVAPNME-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.43, ALogP 3.64, HBA 5, HBD 2, PSA 78.35, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)c1cnc(-n2cccn2)nc1O
InChIKey: RCVZHXPDLGLVEM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 379.3, ALogP 2.2, HBA 7, HBD 2, PSA 102.16, QED 0.7
Compound (SMILES): c1cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)cs1
InChIKey: MIAUMPXETGHRRI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.65, ALogP 6.57, HBA 6, HBD 3, PSA 95.17, QED 0.23
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: WEIDOHYUZJURAA-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 560.6, ALogP 7.68, HBA 4, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccnc3ccccc13)CC2
InChIKey: YUMUHHBDKBFFAI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(Cl)cc1
InChIKey: MPBQTGGBBWKIAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.85, ALogP 4, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: RLQZMVXQWYBIFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 5.25, HBA 3, HBD 1, PSA 68.16, QED 0.37
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)Nc3ccncc3)CC2)c(=O)c2ccncc21
InChIKey: LKAMTFJANBYQPK-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.56, ALogP 3.32, HBA 8, HBD 1, PSA 122.67, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: QVWJCPCDKVFGTB-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.22, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O
InChIKey: JYTISQGEFSHUIR-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin)
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 537.62, ALogP 3.02, HBA 9, HBD 1, PSA 104.84, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](F)C2)cc1
InChIKey: GQFCNTKPAFRBKK-HKUYNNGSSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3.03, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: IHSJODAUGPFFCM-BWWCKNBVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 576.57, ALogP 3, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: HWSYVEWTRYCHFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.47, ALogP 3.75, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COc1cc(OC)c(/C=C2\Cc3ccc(O)cc3C2=O)c(OC)c1
InChIKey: CWDDFVUKSGVCSC-KPKJPENVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 20660 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.35, ALogP 3.24, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: NLOJGMLISFTFPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 401.88, ALogP 3.48, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: QKKGISPNJFYJKR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 502.15, ALogP 5.87, HBA 5, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(-c2nc3ncccc3[nH]2)c1
InChIKey: XRYCYTKZNNJWCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 426.52, ALogP 5.69, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1O
InChIKey: HHSJFOILNWMNFO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 206.2, ALogP 1.82, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C(=O)N(C)C)CC2)c2ccccc12
InChIKey: AEFRRATWSMOUOK-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 507.64, ALogP 3.84, HBA 5, HBD 2, PSA 99.67, QED 0.53
Compound (SMILES): FCCCN1CC(Nc2ccc([C@@H]3c4ccc5[nH]ncc5c4C[C@@H](C(F)F)N3CC(F)F)nc2)C1
InChIKey: FWWHNGKEZAFESY-GMAHTHKFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.51, ALogP 4.26, HBA 5, HBD 2, PSA 60.08, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: AYKSFHQCPBPUPW-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.55, ALogP 1.14, HBA 11, HBD 3, PSA 151.85, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccc(F)cc3)nc2n1
InChIKey: QNWVJFGBZGNIPC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.43, ALogP 4.75, HBA 6, HBD 1, PSA 55.11, QED 0.5
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccco1
InChIKey: YYNROFKBXGFLLA-BJMVGYQFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 226.28, ALogP 3.65, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): C[C@@H](O)CNC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PFZGVNNSJDKHBA-PXDNOPAQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 599.54, ALogP 5.25, HBA 4, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(Cc4ccsc4)=N\S(=O)(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: PQZFMXVNVKCKKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 55.58 nM (pChEMBL 7.25)
Descriptors: MW 591.69, ALogP 6.83, HBA 7, HBD 1, PSA 99.11, QED 0.14
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3cc(F)ccc3F)cc2o1
InChIKey: IXUKWFNCIDORAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.52, ALogP 4.97, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): FC(F)Oc1ccc(-c2nnc3cncc(OCCc4ccccc4)n23)cc1
InChIKey: AVBCIJLYABLIRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 382.37, ALogP 4.01, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): O=c1ccoc2ccc(OCCCCN3CCCC3)cc12
InChIKey: SJZOAVOKRIVTGW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.36, ALogP 3.05, HBA 4, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): O=[N+]([O-])c1c2ccncc2cc2cnc(NCCCN3CCCCC3)nc12
InChIKey: VTGJUJAOYNGWLM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.43, ALogP 3.37, HBA 7, HBD 1, PSA 97.08, QED 0.31
Compound (SMILES): Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(Cl)cc31)C(C#N)=C(N)N2
InChIKey: NSFKFNALJQVEHP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.77, ALogP 1.75, HBA 5, HBD 3, PSA 110.83, QED 0.68
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3noc(C)n3)CC2)n1
InChIKey: CMOMOEAFYGULSG-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.45, ALogP 3.16, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: IUPPJUJSKAITSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.9, ALogP 3.28, HBA 5, HBD 3, PSA 81.76, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(-c3ccccc3)ncnc21)c1ccc(Cl)cc1Cl
InChIKey: UYTCULYYEXFDEZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.24, ALogP 4.68, HBA 5, HBD 0, PSA 60.67, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(ncn2S(=O)(=O)c2ccccc2Cl)n(C)c1=O
InChIKey: MCYWOONFRNWUPP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.77, ALogP 0.32, HBA 8, HBD 0, PSA 95.96, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NO)cc1CNc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: ORJVPPSEUWJWLC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.41, ALogP 2.59, HBA 6, HBD 3, PSA 92.59, QED 0.48
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1)c1ccccc1
InChIKey: CBRKREBWIYCRGR-SHTZXODSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 476.35, ALogP 4.59, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): O=C(c1cccc(CNCCO)c1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WAJAMGACJSOSTD-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.47, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): Cc1[nH]c2cc(F)c(N3CCC(C(=O)N4CCOCC4)CC3)cc2c1/C=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: ZARRRYJLAUMVRN-KVAAJVFYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 589.67, ALogP 5.27, HBA 8, HBD 2, PSA 109.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: QUDWCKAHALLUIE-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1073.31
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C
InChIKey: MOEVGYNBSQJEFD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 570.09, ALogP 4.89, HBA 4, HBD 1, PSA 86.79, QED 0.47
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: XTVGPCMADAGBMO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.91, HBA 5, HBD 1, PSA 77.4, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZUFWFYXQALIKPB-ZKQWGIRZSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3560.06
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NCIKNHSGMWWKJR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ccsc1-c1cnc(N[C@@H]2CCN(C)C[C@H]2C(=O)NC2CCCCC2)c2[nH]c(=O)c(C)cc12
InChIKey: RTXPMELJELCJTP-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.68, ALogP 4.45, HBA 6, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): CC[Si](C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c1cccs1)(CC)CC
InChIKey: GEVDAHDMRKQNIT-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 567.23
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZGDJWABJARGPAB-IYWYXTGQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1294.58
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(F)c(-c3ccccc3OC(F)(F)F)c(F)c2)nc1
InChIKey: UMXQEUHAHULCRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 995.7 nM (pChEMBL 6)
Descriptors: MW 481.38, ALogP 4.87, HBA 4, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): O=C(NO)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: XIANWCCPLOXEJS-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 673.59, ALogP 4.24, HBA 7, HBD 3, PSA 136.48, QED 0.11
Compound (SMILES): O=C(CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCCN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1
InChIKey: PHAYJDLLMUPSBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB from truncated EGFP-fused human muscarinic M1 receptor expressed in HEK293 cells by UV-visible spectroscopy
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 821.76
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Br)cc2)CC1
InChIKey: BGZGGSMJBHLONV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.38, ALogP 3.51, HBA 7, HBD 1, PSA 76.18, QED 0.44
Compound (SMILES): C#CCN1CCCC(CO)C1
InChIKey: SEGPGNSXCVPIKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.22, ALogP 0.32, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CCNc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: WOUYPYNVDQGQSI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 541.7, ALogP 7.16, HBA 6, HBD 3, PSA 79.46, QED 0.18
Compound (SMILES): Cc1nc(OCc2ccc(F)cc2)c(C(=O)NC2CCCCCC2)cc1Br
InChIKey: LEHIEWISZPIBHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.34, ALogP 5.32, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: VUBKAGZOUACCSE-NRFANRHFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 669.73, ALogP 0.12, HBA 13, HBD 5, PSA 213.53, QED 0.07
Compound (SMILES): COc1ccc(-c2nc(C(=O)N3CCS/C3=N/C#N)co2)cc1
InChIKey: BNSGBZBUZFHIRM-BMRADRMJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.35, ALogP 2.38, HBA 7, HBD 0, PSA 91.72, QED 0.8
Compound (SMILES): Nc1nn2c(-c3ccc(Br)cc3)ccnc2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: VPJWECUQRFSGFO-WCWDXBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 767.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 472.33, ALogP 3.8, HBA 8, HBD 2, PSA 141.09, QED 0.43
Compound (SMILES): O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(OC(F)(F)F)cc1
InChIKey: QRCUMXUPIXTGPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.4, ALogP 4.25, HBA 5, HBD 0, PSA 56.59, QED 0.54
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(OC)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
InChIKey: RSQCVGAIMVYNQQ-DFGGBBJBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 678.81, ALogP 7.3, HBA 11, HBD 1, PSA 94.6, QED 0.12
Compound (SMILES): O=[N+]([O-])CC(c1ncco1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RUZBASKJUJKCPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 4.23, HBA 4, HBD 1, PSA 84.96, QED 0.44
Compound (SMILES): C[C@@H](Cl)C(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: MFOJDWXAHANYHN-XIESDHNKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 3.21, HBA 6, HBD 1, PSA 99.49, QED 0.44
Compound (SMILES): COC1CCC(C(=O)N[C@H]2CC[C@H](c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCC6CCCCC6)C5)c5ccccc5)n4)cc3)CC2)CC1
InChIKey: MXIAUUZDZGJVAB-IFDFBWTESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 836.09, ALogP 7.92, HBA 7, HBD 4, PSA 157.99, QED 0.14