lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: CWNFRGKJPKDJSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 15.09 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.66, ALogP 6.94, HBA 3, HBD 1, PSA 47.56, QED 0.27
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DYRYXZUMSICZIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.3, ALogP 3.51, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(CCF)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SYKGLRAMBAKQDT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 465.57, ALogP 4.84, HBA 6, HBD 0, PSA 47.06, QED 0.47
Compound (SMILES): CCC(O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-UXMRNZNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 511.72, ALogP 6.68, HBA 8, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CBXOFGJWLFSLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 4640.8 nM (pChEMBL 5.329999923706055)
Descriptors: MW 541.72, ALogP 5, HBA 4, HBD 1, PSA 83.71, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCc2ccccc2)cc1
InChIKey: SLYNTCCLMFDPHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3587.4 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.42, ALogP 1.71, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCc3nc(-c4ccccc4)no3)CC2)nc2ccccc12
InChIKey: KBFBQODMTQIXEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of full length human N-terminal GST-tagged TNKS1 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.61, ALogP 3.32, HBA 8, HBD 1, PSA 91.15, QED 0.29
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cc(Cl)cn12
InChIKey: AQIVLQPOLXWQOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.43, ALogP 4.62, HBA 7, HBD 0, PSA 45.78, QED 0.38
Compound (SMILES): CC1CNCc2cccc3c2N1CC3(C)C
InChIKey: YQQYAFHYPOOXII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.33, ALogP 2.28, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl
InChIKey: FETRTPMDMJBYLS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1
InChIKey: QVIIMXQIBJRPFS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.41, ALogP 4.44, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): c1cn2cc(-c3ccc4cc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: PFEVMYPNBURSRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465.56, ALogP 4.14, HBA 7, HBD 2, PSA 73.72, QED 0.41
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1
InChIKey: ODFGOBPLQKLCRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.4, ALogP 4.42, HBA 4, HBD 0, PSA 41.91, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: OUUOAZNFNHOROT-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 374.84, ALogP 4.79, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: KDSBEDWVRJKILQ-FYYLOGMGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: PZAWSKVGWFMWJE-ONEGZZNKSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.28, ALogP 2.96, HBA 6, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(OCCN(C)C)cc1
InChIKey: YGXDZVIEPJBYIX-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.53, ALogP 3.26, HBA 9, HBD 2, PSA 109.94, QED 0.47
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(OC4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: IGWDSVRQGPGZSY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.54, ALogP 4.88, HBA 6, HBD 1, PSA 61.84, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OCC4)ncc2C(F)(F)F)c1
InChIKey: ZSNQHZKOLDPDCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.23
Compound (SMILES): CCCCCCCCN(CCCCCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: CLZOLSSCBUWCBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.9, ALogP 7.32, HBA 4, HBD 1, PSA 83.71, QED 0.14
Compound (SMILES): O=C(CCCCCc1ccccc1)N[C@H]1CC[C@H](O)CC1
InChIKey: SUKXKLNDBLNTSW-QAQDUYKDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.42, ALogP 3.21, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(NC(=O)CC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UWXKJQJLCPNMJD-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 649.52, ALogP 5.02, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FADNWJRFLMADLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: JOCZLXXGQVICFM-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 667.51, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): COc1cccc(C(=O)O)c1OCCc1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: KXSZMPGKDDBJRE-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 447.53, ALogP 5.2, HBA 5, HBD 2, PSA 91.01, QED 0.49
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: UQWRJYJCAOENJM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.65, ALogP 2.34, HBA 11, HBD 4, PSA 182.36, QED 0.26
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: GKQSHKLDFZHZNL-BBRMVZONSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 658.69, ALogP 5.02, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OFTCQOAUGKRHIY-GKXKVECMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 678.8, ALogP -1.55, HBA 8, HBD 13, PSA 316.23, QED 0.04
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(F)(F)F)cc1
InChIKey: KXBKTRIYEOEIHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured after 24 hrs by luciferase reporter gene assay based Schild plot analysis
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 268.23, ALogP 3.79, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: BEIVSSVOAYGNSA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 288.15, ALogP 3.57, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1F
InChIKey: OVAAGWFAUDJCKW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.47, ALogP 3.85, HBA 6, HBD 1, PSA 70.41, QED 0.68
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: DHHJVKCNCRIXRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 486.52, ALogP 5.92, HBA 3, HBD 3, PSA 82.8, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: FVKDIKUTAQWUAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
InChIKey: LMYHLCLZWOIUDH-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: [35S] GTPgammaS Binding Assays: Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5-bla HEK293T cells (EDG3 equivalent S1P3) were added to the compound plate (40 ul/well, final protein 3 ug/well) with MULTIDROP. [35S] GTP (1250 Ci/mmol, Perkin Elmer) was diluted in assay buffer: 20 mM HEPES, pH7.5, 10 mM MgCl2, 150 mM NaCl, 1 mM EGTA (ethylene glycol tetraacetic acid), 1 mM DTT (Dithiothreitol), 10 uM GDP, 0.1% fatty acid free BSA, and 10 ug/ml Saponin to 0.4 nM. 40 ul of the [35S] GTP solution was added to the compound plate with a final concentration of 0.2 nM. The reaction was kept at room temperature for 45 min. At the end of incubation, all the mixtures in the compound plate were transferred to Millipore 384-well FB filter plates via the VELOCITY11 Vprep liquid handler. The filter plate was washed with water 4 times by using the manifold Embla plate washer and dried at 60° C. for 45 min. MicroScint 20 scintillation fluid (30 ul) was added to each well for counting on the Packard TOPCOUNT. EC50 is defined as the agonist concentration that corresponds to 50% of the Ymax (maximal response) obtained for each individual compound tested.
Measurement: EC50 > 625 nM (pChEMBL 6.203999996185303)
Descriptors: MW 477.56, ALogP 4.67, HBA 5, HBD 3, PSA 102.01, QED 0.38
Compound (SMILES): c1cc2c3c(c1)CNCCN3CCC2
InChIKey: BBFXEOWPELWKIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.27, ALogP 1.54, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIKey: CWZXUVBWSQHAQX-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.77, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: QWEBSYDRFXZQMF-GHIUXRNCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of Beta5 in human 20S immunoproteasome usingAc-WLA-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.62, ALogP 0.73, HBA 6, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIKey: GDZNVPWDBYHIJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 1, PSA 84.75, QED 0.47
Compound (SMILES): COC(=O)C1=Cc2ccc(OC)cc2OC(=O)C1
InChIKey: WAAJRGDCTPVMQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(O)CN2CCc3cccc(C(=O)O)c32)c1
InChIKey: PKASBNFVFWUNOA-IKOFQBKESA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc(OCCO)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YLFFYCSPRODDOW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human A2B adenosine receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cylase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.38, ALogP 1.5, HBA 8, HBD 2, PSA 107.67, QED 0.56
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)c3cccc(S(N)(=O)=O)c3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: SPELWQPJKAETGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.61, ALogP 2.22, HBA 10, HBD 3, PSA 170.33, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CCCC[C@H]1O
InChIKey: QBGXAQUTKHIMNE-GHMZBOCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins by LC-MS/MS analysis
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.36, ALogP 3.09, HBA 8, HBD 2, PSA 111.97, QED 0.7
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C2CC2)cc(OC)c1OC
InChIKey: INODBUMZBVKPKI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.56, ALogP 4.73, HBA 6, HBD 1, PSA 55.85, QED 0.57
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc(F)ccc12
InChIKey: XFZRXHPMALBAIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 537.64, ALogP 2.93, HBA 8, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=O)NCCc2ccccc2)cc1
InChIKey: QZEDVYATOGNVJL-FMIVXFBMSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.64, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2
InChIKey: XOLYNCLYMBLPIW-ZVIVXHKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.48, ALogP 2.91, HBA 3, HBD 2, PSA 35.5, QED 0.81
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4=CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: XIKOWUNWIVBZIV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 7803 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.55, ALogP 5.47, HBA 5, HBD 0, PSA 43.82, QED 0.52
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.[I-]
InChIKey: HERDQXDYIAMKFW-DEXIKXDTSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.43, ALogP 3.59, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: RLBSTAFRIPOFEZ-YTTGMZPUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal GST-tagged c-Kit (544 to end residues) expressed in baculovirus infected Sf21 insect cells using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 618.72, ALogP 5.92, HBA 8, HBD 3, PSA 131.06, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ZDSKXOHRNJDALA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 3.46, HBA 4, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCC5CCCCC5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GWROYBPWASJEAK-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 576.78, ALogP 7.54, HBA 5, HBD 1, PSA 54.82, QED 0.28
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: GUBOXFWNNXSQNH-SVGFKBNWSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of recombinant human CYP3A5 using midazolam as substrate
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 466.43, ALogP 2.07, HBA 7, HBD 1, PSA 90.45, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: KWMPBNRKPTVPTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.54, ALogP 6.06, HBA 5, HBD 1, PSA 71.25, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: SLIIQFIECPRWSD-KPZWOUCOSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Binding affinity to CBX6 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1067.26
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)o1
InChIKey: GOUDVMWLWAFVMC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 229.19, ALogP 2.73, HBA 4, HBD 1, PSA 84.96, QED 0.54
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]
InChIKey: BPZCQQKODJNKRW-MUCZFFFMSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC3CC3C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZVYHMKPFTBNVEA-UNXYVOJBSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 629.51, ALogP 3.94, HBA 7, HBD 3, PSA 128.7, QED 0.41
Compound (SMILES): Oc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: QYXZTBGZHFSRNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.9, ALogP 4.42, HBA 5, HBD 1, PSA 53.66, QED 0.73
Compound (SMILES): O=S1(=O)CCN2CCNCc3ccc(Cl)c1c32
InChIKey: UIMCSPQRYWSTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2A receptor (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.76, ALogP 1.04, HBA 4, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): FC(F)(F)CC1CN2CCNCc3ccc(Br)c1c32
InChIKey: SDJMEHUUEVLBHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.17, ALogP 3.41, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: PGTVKKLHFBLXOX-XCZPVHLTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1
InChIKey: KJSIIAIZHJYKDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69
Compound (SMILES): NCCCN(CCc1ccccc1)CC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: IZHCFMDCLZJGQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.72, ALogP 2.84, HBA 5, HBD 2, PSA 109.73, QED 0.32
Compound (SMILES): Cc1ccc2c3c1C(C)CN3CCNC2
InChIKey: MOBZMLUSNDWIQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 202.3, ALogP 2.02, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1
InChIKey: GEAPHVHHVPDTKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.4, ALogP 4.42, HBA 4, HBD 0, PSA 41.91, QED 0.56
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCC(O)CC1c1ccccc1
InChIKey: JTBTYGJFYMKDQG-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.46, ALogP 4.48, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: KBEVPEAJPAROJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): Cc1nnc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)o1
InChIKey: VPJPODNUIYHZFU-XCQSDYEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 576.7, ALogP 5.5, HBA 8, HBD 1, PSA 93.74, QED 0.27
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccn5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LQSLTLGPDRWAJR-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: HUOMJWOJQZRJRS-SSFMOWBYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 495.67, ALogP 3.12, HBA 6, HBD 4, PSA 120.58, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3nc(N4CCN(C5CCC5)CC4)ncc3c2)ccc1=O
InChIKey: LUZAYGLVUKAUQF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GIDICTQVYWEXLA-AUXUOOQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]-U69,593 from Wistar rat kappa opioid receptor incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 685.78, ALogP 1.75, HBA 8, HBD 8, PSA 234.67, QED 0.06
Compound (SMILES): Cn1c(=O)c(C(=O)/C=C/c2nc3cc(F)ccc3[nH]2)c(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: DQGPVLGXKRWKSL-VAWYXSNFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.89, ALogP 5.77, HBA 4, HBD 1, PSA 67.75, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CMACQEDRXGKRBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 28930 nM (pChEMBL 4.539999961853027)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(F)ccc3[nH]2)c1
InChIKey: DSIOFZXWEBFZJR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 4.61, HBA 5, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: HAOLRCRJYFNPLW-QWRGUYRKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 666.61, ALogP 4.49, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): CCCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: WBSXMILZDBUIJQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: YGCFJWJCTHLYIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(N(C)C)ccc1CC3N(C)CC2
InChIKey: BSFCQYXCEBCJRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.52, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CCCCCc1cccc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: ZWANZUMSTXYAJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as inhibition of [35S]-GTPgammaS binding incubated for 1 hr by by liquid scintillation counting assay
Measurement: EC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.61, ALogP 6.59, HBA 2, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JIKHUPCDDIJQPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.65, ALogP 5.43, HBA 6, HBD 0, PSA 56.75, QED 0.24
Compound (SMILES): COC(=O)C1=Cc2ccc3ccccc3c2OC(=O)C1
InChIKey: QPLCNZUOKUIDDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 466.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 268.27, ALogP 2.71, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UCIVAANSXWYOFX-WMHYTQGESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 602.16, ALogP 2.97, HBA 7, HBD 4, PSA 154.72, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: VSJXEJIQQOXXRQ-RSXGOPAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: JXBAEBMIKAIUEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 340.38, ALogP 3.36, HBA 5, HBD 0, PSA 64.84, QED 0.63
Compound (SMILES): CCN(CC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: GICLORHBFNVJKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.58, ALogP 2.64, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: TYSBFQIHZJKMFT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 2.85, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey: JMHGWNZBVSPKBH-CCEZHUSRSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.43, ALogP 4.97, HBA 3, HBD 2, PSA 78.61, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
InChIKey: TVFIFFUSHZDTKT-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days in presence of 21 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 2406 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 128.67, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: TWKRUPMODSFFPO-VTIYRKAUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 637.83, ALogP 7.03, HBA 7, HBD 2, PSA 109.44, QED 0.13
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O
InChIKey: LDGAJCNFKHLQPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12
InChIKey: MFMOSBDEOQIGBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.15, ALogP 2.49, HBA 3, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F
InChIKey: QOLPXWZZCOBIHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.5, ALogP 4.86, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: APLWPFYUEIDGFU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MEGA from human A3R expressed in CHO cells by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.61, ALogP 2.22, HBA 10, HBD 3, PSA 170.33, QED 0.35
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C(C)C
InChIKey: SGHOOODXVAHCRQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@@H]4C[C@H]3C[C@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-WRWGMCAJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1
InChIKey: JYMJYRHKWPSAIK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.38, ALogP 4.7, HBA 4, HBD 2, PSA 100.92, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: KUHHYYWBAILFNI-JTQLQIEISA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 653.48, ALogP 4.33, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2nnc(-c3ccccc3F)o2)C1
InChIKey: JMODMXNTOJTCLH-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 455.49, ALogP 3.42, HBA 8, HBD 1, PSA 114.36, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCOc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DRXBMBYPRPDFFW-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 607.15, ALogP 6.91, HBA 6, HBD 1, PSA 64.05, QED 0.22