lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNCc1ccc(-c2cn([C@H]3CC[C@H](O)CC3)c3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)ncc23)cc1
InChIKey: ASTQPTWJBQDROB-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.7, ALogP 7.79, HBA 7, HBD 3, PSA 78.24, QED 0.11
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NVHNNMFMZXUGCM-NJOAMBNBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 460.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.51, ALogP 1.98, HBA 7, HBD 3, PSA 133.96, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)cc1
InChIKey: VNHWMFGHSUINDX-OAHLLOKOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.48, ALogP 1.29, HBA 8, HBD 2, PSA 140.64, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2ccc(Cl)nc2)ccc1O
InChIKey: VUSRJYGQLGCFOE-QGMBQPNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.75, ALogP 2.6, HBA 5, HBD 2, PSA 83.81, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNC/C=C/c3ccccc3)cc2)cc1
InChIKey: ZEUWCBOGDWKRHD-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 4.66, HBA 5, HBD 3, PSA 93.78, QED 0.16
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: ZYKCPBDQRISJFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.55, ALogP 3.01, HBA 11, HBD 1, PSA 129.71, QED 0.4
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1OCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: GCEQRYLQCUNAPE-XGEXKBAQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 654.98, ALogP 12.05, HBA 4, HBD 2, PSA 58.92, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(S(=O)(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: FJVNKWJIYMJLFJ-LEWJYISDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.54, ALogP 2.25, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): COCCn1c(=O)cc(C)c2cnc(Nc3ccc(N4CC5CC(C4)N5C)cc3)nc21
InChIKey: GDTSMRCZLWAETN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.52, ALogP 2.38, HBA 8, HBD 1, PSA 75.52, QED 0.66
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](N2CCCCCN3/C(=N/S(=O)(=O)c4cnc(N[C@H]5CCNC5)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: CNQYRQOCTQLQQM-FQNLSZDGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 634.23, ALogP 3.77, HBA 10, HBD 4, PSA 153.25, QED 0.39
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)cc2)no1
InChIKey: DOVXMRBNRMEQAE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 430.49, ALogP 4.79, HBA 7, HBD 2, PSA 97.12, QED 0.46
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUNMFPKFAOLCFS-DCHHJFKFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3931 nM (pChEMBL 5.409999847412109)
Descriptors: MW 477.96, ALogP 2.63, HBA 7, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(F)ccc4o3)C[C@@H]2C)c1
InChIKey: OMASYCUDUNZANX-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 8.64 nM (pChEMBL 8.0600004196167)
Descriptors: MW 434.48, ALogP 3.6, HBA 7, HBD 0, PSA 80.29, QED 0.49
Compound (SMILES): c1cc(CCNc2nccc(-n3ccnc3)n2)ccn1
InChIKey: RBWJLYMSWQDKAK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.31, ALogP 1.71, HBA 6, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cn[nH]c3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: RZWXTFQVEJMJIR-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.58, ALogP 2.5, HBA 7, HBD 4, PSA 115.4, QED 0.36
Compound (SMILES): O=C(Nc1nc(C(F)F)cs1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: OWXHZNWVUNLDJS-MRVPVSSYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.43, ALogP 4.11, HBA 7, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2)c2ccc3ccccc3c2N1
InChIKey: PWDJJRXWPLNWHH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 507.57, ALogP 5.8, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): COc1cccc(F)c1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: QBMCEOOEYMRYQJ-SECBINFHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IAYZUSPSHIIGQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.46, ALogP 4.89, HBA 4, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): Cc1ccccc1/C=C/C(=O)Nc1ccc2[nH]cc(C(N)=O)c2c1
InChIKey: QSJFASQCNUQAMM-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 3.23, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): O=S1(=O)CCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: PNLOZKBWCPJVMD-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 555.7, ALogP 4.55, HBA 6, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)CNc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CC(C)(C)CC7)CC6)cc5Oc5cnc6[nH]ccc6c5)cc4[N+](=O)[O-])CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: XKXKLLHVPVBOFG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 (unknown origin) assessed as dissociation constant incubated for 1 hr by KINOMEscan assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1265.9
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CTHKDKLREUOIGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(F)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OVROKLIDIOFYKN-JMPBASAESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1)NO
InChIKey: RVCYQLGPRQTUAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 626.12, ALogP 7.06, HBA 7, HBD 6, PSA 161.13, QED 0.05
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PXCWWCGIHVDNOF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.54, ALogP 5.11, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: ZKQGBEBJULGTJL-DAFODLJHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)c1)NO
InChIKey: JQJNIXATVHQVER-YXWZHEERSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)c1ccc(O)cc1
InChIKey: HVAUDGWNDQIICQ-AWEZNQCLSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 667.26, ALogP 3.98, HBA 6, HBD 4, PSA 116.09, QED 0.27
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3F)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: QZGYKWDORPYNTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.6, ALogP 3.03, HBA 10, HBD 2, PSA 104.34, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(NC)c2)n1
InChIKey: NOQKGAHEJLTAQD-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.42, ALogP 2.48, HBA 6, HBD 3, PSA 87.63, QED 0.64
Compound (SMILES): Cl.N[C@H]1CC[C@@H](N2C[C@@H](O)CCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: XFCVZKGTDBJYAR-PJOVVWJXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 567.09, ALogP 2.88, HBA 9, HBD 4, PSA 156.76, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4cccnc4)CC3)C2=O)c(F)c1
InChIKey: FYNCIRXZCMNTRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.55, ALogP 3.18, HBA 6, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: NUJUFUAPUGHGAK-HYVJGQCMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 589.72, ALogP 4.21, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1
InChIKey: JSOJZFJJUREFCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 380.45, ALogP 1.73, HBA 5, HBD 3, PSA 84.91, QED 0.56
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@H](C(=O)[O-])O[C@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: ICUBMSJENMZZNS-CYUAIIQCSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to recombinant human E-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 834.82, ALogP 0.66, HBA 18, HBD 5, PSA 269.57, QED 0.12
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccccc23)C1
InChIKey: GYXKWVJXYABBJD-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.42, ALogP 4.53, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): O=CNc1nccc2c1[nH]c1cc(C(=O)NCCC3CCN(Cc4ccccc4F)CC3)ccc12
InChIKey: JOGDCSWZKQIXSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta by TR-FRET analysis
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 473.55, ALogP 4.46, HBA 4, HBD 3, PSA 90.12, QED 0.33
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cn2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)s1
InChIKey: RCOXOOJLPHXVJG-SECBINFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.48, ALogP -0.46, HBA 12, HBD 3, PSA 195.52, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: MYZCDCXIPUAOLR-HXUWFJFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.63, ALogP 2.99, HBA 6, HBD 4, PSA 133.99, QED 0.32
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(NC(=O)NCCc3cccnc3)cc2)cc1
InChIKey: BYRTYGNBDKXIAR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 508.64, ALogP 4.59, HBA 5, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3F)cc12
InChIKey: UQCZZQZWIHCFBS-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as inhibition of S-adenosylmethionine level
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): Oc1cc(CCc2cccc(C(F)(F)F)c2)nc(OCC2CCCCO2)c1
InChIKey: CESGHSMJEWKAGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1CCCN(C)C
InChIKey: OJWKYIGIVDLVLT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.45, ALogP 2.99, HBA 5, HBD 3, PSA 103.69, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)C1CC1)CO2
InChIKey: WEFARBCOTCXKMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.43, ALogP 3.65, HBA 5, HBD 1, PSA 89.21, QED 0.77
Compound (SMILES): Clc1cc(Cl)cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1
InChIKey: ZVWATDICHUQBKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 412.32, ALogP 5.32, HBA 4, HBD 2, PSA 58.53, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC(CCc2ccc3c(n2)NCCC3)CC(F)(F)C1)c1cccc(N2CCOCC2)c1
InChIKey: VCVBJQXZKKXENS-MQNHUJCZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.64, ALogP 4.42, HBA 6, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: JQCXAUTUKXNIEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 470.57, ALogP 3.65, HBA 5, HBD 2, PSA 76.12, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HDZMTCWNBLZKOM-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 916.09, ALogP 4.42, HBA 14, HBD 2, PSA 184.68, QED 0.08
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)n(C)c4)CC3)C2)C1
InChIKey: QGNKTRVGKDRABY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2c1O
InChIKey: CZHGUHAYUZIRJO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.33, ALogP 4.9, HBA 5, HBD 2, PSA 72.06, QED 0.61
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CC3NC(=O)NC3=O)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: UGUJLULIPSNSKS-ZCIFPDDUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at V1A receptor (unknown origin) by calcium signal assay
Measurement: IC50 = 393.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 710.83, ALogP 2.39, HBA 11, HBD 4, PSA 174.65, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: HQBANERCERRPEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 41060 nM (pChEMBL 4.389999866485596)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)n3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: OZVFGJJVSMIDKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.52, ALogP 3.92, HBA 8, HBD 2, PSA 124.04, QED 0.36
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: KCOGRWOKCHRBNP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.48, ALogP 4.47, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): COc1cccc(-c2c(CC(=O)N(C3CCCC3)C(C(=O)NC34CC(C)(C3)C4)c3ccccc3)cnn2C)c1
InChIKey: DJZRDKBRTCDKMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.68, ALogP 5.21, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COc1ccccc1CCNc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: HIJNRPAQTVNKBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: HNXITMUSURZDEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 595.69, ALogP 5.03, HBA 10, HBD 3, PSA 120.95, QED 0.33
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-PMACEKPBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: OUZHXPJJWTVTAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 585.61, ALogP 3.6, HBA 8, HBD 2, PSA 126.45, QED 0.35
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1)C(=O)O
InChIKey: MJSCILQRHQCPIX-KOMQPUFPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 514.47, ALogP 5.48, HBA 5, HBD 3, PSA 106.12, QED 0.4
Compound (SMILES): C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1CN1CCCCC1
InChIKey: GJVZRJZSQMLPEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant BuChE (unknown origin) using BTCI as substrate preincubated for 30 mins followed by substrate addition by TECAN multiplate reader analysis
Measurement: IC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.51, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: CFKMKGYZQXHXDA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: OOGOBUUIANYZRM-ALOJWSFFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.51, ALogP 7.64, HBA 6, HBD 3, PSA 73.31, QED 0.26
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): COc1cccc(N2CCc3ccc(-c4ccnc5[nH]ccc45)cc3CC2=O)c1
InChIKey: AQTBUFAVKFYOEN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.45, ALogP 4.37, HBA 3, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: KQSSYEAHXRZINH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 491.96, ALogP 5.3, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): COc1ccc2ccc(OC)c(/C=C/[N+](=O)[O-])c2c1
InChIKey: UEGPKYYDLSJMDF-BQYQJAHWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 259.26, ALogP 3.1, HBA 4, HBD 0, PSA 61.6, QED 0.62
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)cc(C)c1C(=O)N[C@@H](CNC(=O)CNC(=O)c1cccc(NC(=N)N)c1)C(=O)O
InChIKey: OSRYJUIRSKYLGT-GNFJTHHVSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1206.52
Compound (SMILES): C[C@H](O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: YBEUSBIJHJENDG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 464.49, ALogP 1.56, HBA 11, HBD 3, PSA 157.45, QED 0.35
Compound (SMILES): C=CC(=O)Oc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: RVUHIABFCDERTR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity against RXRbeta (unknown origin)
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4cccc5ocnc45)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: IODHFJUHYZGGAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.44, ALogP 4.44, HBA 7, HBD 0, PSA 89.94, QED 0.36
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1cc2ccccc2o1
InChIKey: UTQFTJKZERTECG-JGOQQPJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.21, ALogP 5.65, HBA 2, HBD 0, PSA 30.21, QED 0.34
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCn1ccnc1
InChIKey: WIQXJOIYUMSCOO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 0.56, HBA 5, HBD 3, PSA 96.25, QED 0.28
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccc(F)cc3F)cc12
InChIKey: TUJRIQMVDMJWRL-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: VBUSXLRVELAZNR-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 646.68, ALogP 7.49, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GYNICWGMHGMJAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.66, ALogP 4.72, HBA 10, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: JOVJBKRHHFRKHE-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.55, ALogP 5.61, HBA 5, HBD 4, PSA 125.99, QED 0.19
Compound (SMILES): CCC1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in HEK293T cells co-transfected with GAL4-promoter driven luciferase reporter gene assessed as inhibition of RORgammat transcription incubated for 18 to 20 hrs by plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): C#CCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)(C)C)c1O
InChIKey: KXRHDBAJQXZSKO-IBGZPJMESA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.57, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.44
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](N)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: NKEWKRPBXHXEIU-YOCNBXQISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 631.67, ALogP 7.07, HBA 7, HBD 2, PSA 75.24, QED 0.22
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(Br)c1
InChIKey: PLISSMHOOAFUGE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.32, ALogP 3.91, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: RHECGINYIHHGMQ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 393.88, ALogP 1.58, HBA 6, HBD 1, PSA 87.66, QED 0.76
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Antagonist activity at CBX2 chromodomain (unknown origin) using UNC4195 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NN)cc2)cc1
InChIKey: DGAWQUOWXXIRRT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 2.31, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cocn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: FCAXEPVNYYHYPT-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): CCCNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: JNTGSRWPIADDJO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.24
Compound (SMILES): CCCc1ccc(CN(C)c2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: DDJXENNLVHKFHE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.49, ALogP 4.32, HBA 5, HBD 1, PSA 54.82, QED 0.75
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: XLRSFMDEDSFKAM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 end residues) expressed in Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): C#CCNC(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccc(C)o2)C(C)C)c1O
InChIKey: JZCCMAHLNWDDDZ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.51, ALogP 2.11, HBA 7, HBD 4, PSA 145.39, QED 0.38
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: DVPNWJZTVDLKEN-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 452.56, ALogP 1.97, HBA 7, HBD 3, PSA 95.95, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Br)cc(C(=O)O)c1
InChIKey: UKTYROIUESGFEH-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.67, ALogP 3.91, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2C2CC2)cc1
InChIKey: NMJQCVNZORIPEV-XTRLNYPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.5, ALogP 2.33, HBA 8, HBD 2, PSA 165.07, QED 0.38