lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1COC(c2ccccc2Cl)=N1
InChIKey: IGJQKRRDOZZXDF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 240.65, ALogP 0.99, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](C)Cc1ccccc1
InChIKey: SOSFYKAWHPHUEP-ZRLMHHEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.64, ALogP 0.29, HBA 7, HBD 6, PSA 215.07, QED 0.06
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](CO)C1CCCCC1
InChIKey: AYSCCJSVWJNOID-ZCTXOJCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.66, ALogP -0.4, HBA 8, HBD 7, PSA 235.3, QED 0.05
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)nc1
InChIKey: LPLZFZAIOWVRTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: CUPRZGLGSKHKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory concentration against [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 530.62, ALogP 3.91, HBA 8, HBD 1, PSA 123.89, QED 0.24
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc1
InChIKey: BPAYNJQOTISAGH-VOGWLNIHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.59, ALogP 4.33, HBA 5, HBD 4, PSA 113.68, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCc2ccccn2)C(C)C)C(C)C)cc1
InChIKey: VGABYRSQCBAGSJ-SDHOMARFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 615.68, ALogP 2.5, HBA 7, HBD 3, PSA 146.8, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCC(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)CC2)cc(OC)c1OC
InChIKey: ZBJMJBCUJOLNSJ-JFSMKIMMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 517.67, ALogP 2.93, HBA 7, HBD 4, PSA 132.14, QED 0.33
Compound (SMILES): CC(CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2
InChIKey: XYMUWEHPUPEGET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 2.52, HBA 5, HBD 2, PSA 101.03, QED 0.6
Compound (SMILES): Cc1ccncc1-c1nc(C(F)(F)F)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BQOCVAMTPQJBSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](CO)c1ccccc1
InChIKey: BKDINPOKIILOQU-ZCTXOJCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.61, ALogP -0.61, HBA 8, HBD 7, PSA 235.3, QED 0.05
Compound (SMILES): C(#Cc1ccccc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: LVLZJQZUFDAJLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against dopamine receptor D2 by displacing [3H]-spiperone in rat striatal membrane
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.41, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C(#Cc1cccnc1)CCN1CCN(c2ccccn2)CC1
InChIKey: AFKFISMAIMRWCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 5388 nM (pChEMBL 5.269999980926514)
Descriptors: MW 292.39, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNCc1ccccc1)C(C)C
InChIKey: KWCCWBZUPUZZAX-QKDODKLFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 600.71, ALogP 4.06, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: MYSZASUEUZNLEK-HJOGWXRNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 610.7, ALogP 3.8, HBA 7, HBD 3, PSA 143.14, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2cccnc2)cc1
InChIKey: IVQDQSZNRHUBCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.35, ALogP 2.52, HBA 5, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
InChIKey: KAPNJGZVRYPTJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.41, ALogP 3.19, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncncn2)CC1
InChIKey: CDNGRGMJUYPNGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.52, ALogP -1.63, HBA 10, HBD 2, PSA 146.18, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc2ccccc2c1
InChIKey: HMLDGSXDCNSVNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.49, ALogP 1.87, HBA 6, HBD 2, PSA 101.03, QED 0.59
Compound (SMILES): CN(CC(=O)c1ccc2ccccc2c1)C(=O)CCn1c2c(c(=O)[nH]c1=O)CCCC2
InChIKey: ZDVRAZHLKMGHTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.48, ALogP 2.3, HBA 5, HBD 1, PSA 92.24, QED 0.62
Compound (SMILES): C(#Cc1cccnc1)CCN1CCN(c2ncccn2)CC1
InChIKey: RMIQBLNIGZBTHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 1.44, HBA 5, HBD 0, PSA 45.15, QED 0.8
Compound (SMILES): CN(O)C(=O)/C=C/Sc1nc2ccccc2s1
InChIKey: IPLAZCSDKDHBTJ-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.35, ALogP 2.75, HBA 5, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccc(Cl)c(Cl)c1
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 557.48, ALogP 2.29, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: TZUKXDRCVJCLLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): O=C(NO)C1COC(c2ccccc2)=N1
InChIKey: WXOVMEKLQFRMEM-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 206.2, ALogP 0.34, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cccnn2)CC1
InChIKey: YKFJMGBQYHHFHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.53, ALogP -1.03, HBA 9, HBD 2, PSA 133.29, QED 0.56
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: OUOPMHFFHAPHIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.53, ALogP -1.03, HBA 9, HBD 2, PSA 133.29, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: AHPJUSSESRHGJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory concentration against [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cells
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 518.61, ALogP 4.06, HBA 8, HBD 1, PSA 123.89, QED 0.25
Compound (SMILES): CO[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: MNRGKDPLVYDHCV-BSOSBYQFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.48, ALogP 0.1, HBA 5, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): C(#Cc1cnc2ccccc2c1)CCCN1CC=C(c2ccccc2)CC1
InChIKey: JJHFMCIAAKWGHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.48, ALogP 5.16, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2ccccc2)c1
InChIKey: RJHWZPBAYUDHTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.53, ALogP 2.38, HBA 6, HBD 2, PSA 101.03, QED 0.54
Compound (SMILES): C(#Cc1cnc2ccccc2c1)CN1CC=C(c2ccccc2)CC1
InChIKey: WEEOEJDXDFWPPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 4.38, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: UGKLUDVFRIAEDG-JBRKIFEHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1185.37
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: RBSBTRALZZSVBA-OTUMHNDOSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 564.89, ALogP 9.12, HBA 5, HBD 2, PSA 75.99, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)NC2CCC(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)CC2)cc(OC)c1OC
InChIKey: YFIDWYHXSQKIDQ-YDMHUYAISA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 525.65, ALogP 2.59, HBA 7, HBD 4, PSA 132.14, QED 0.31
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: UQEZUITZJSICPO-LVPJKPOLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.57, ALogP 3.12, HBA 6, HBD 4, PSA 113.68, QED 0.31
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCSCC)cc2)cc1
InChIKey: QNIGVQIVSNZSCJ-LJFQJDCTSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.6, ALogP 3.51, HBA 6, HBD 4, PSA 113.68, QED 0.29
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: PRHVNAVSKKPZOY-RLZVKSRLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.54, ALogP 3.11, HBA 5, HBD 4, PSA 104.45, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: STSWKOTUOJVWJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 505.57, ALogP 2.43, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): NC(C(=O)O)[C@H]1[C@@H](CC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: PEXNVLBTVVVKBD-FPZPCWEFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.37, ALogP 2.67, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: YYQWNJQKDSNAES-QRTARXTBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against human Caspase 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.45, ALogP 0.6, HBA 6, HBD 4, PSA 150.9, QED 0.38
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of His-tagged full length human recombinant SPHK2 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingosine as substrate by ADP-quest assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.55, ALogP 4.53, HBA 3, HBD 2, PSA 43.7, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DMHCDRKWXHFBKY-YTAGXALCSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1153.39
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)C(F)(F)C(=O)NCc2ccccn2)C(C)C)C(C)C)cc1
InChIKey: VGABYRSQCBAGSJ-GVAUOCQISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 615.68, ALogP 2.5, HBA 7, HBD 3, PSA 146.8, QED 0.29
Compound (SMILES): Cc1ncccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: MWWZLHGYBXZQLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1
InChIKey: ZJOUYQCSZYKGKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CC=CCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: SMFWZQOOMJDMDZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.5, ALogP -0.77, HBA 8, HBD 2, PSA 133.29, QED 0.55
Compound (SMILES): C(#Cc1cnc2ccccc2c1)CCN1CC=C(c2ccccc2)CC1
InChIKey: VNMWEXMNOPGWQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.45, ALogP 4.77, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CCOc1ccc(CCC(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CC3CCCCC3)cc2)cc1
InChIKey: MQAARQYZGDXVPR-RSXGOPAZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.61, ALogP 4.25, HBA 5, HBD 4, PSA 113.68, QED 0.39
Compound (SMILES): C(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1
InChIKey: SAPVVBMVHBHWPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.43, ALogP 4.96, HBA 2, HBD 0, PSA 16.38, QED 0.63
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)cc2)cc1
InChIKey: OVCNOIHPNADPMG-AQOFXNMISA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.57, ALogP 4, HBA 5, HBD 4, PSA 113.68, QED 0.31
Compound (SMILES): CCOC(=O)[C@@H](C)NC(=O)C(O)[C@H](N)CCSCC
InChIKey: LREGJPDHPZEXTR-MGRQHWMJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Ability of compound binding to human Methionine aminopeptidase 2 was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 292.4, ALogP -0.11, HBA 6, HBD 3, PSA 101.65, QED 0.4
Compound (SMILES): CC[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VLBYXUBKMAZVDQ-FQECFTEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
Compound (SMILES): CCCNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
InChIKey: SHUQVIBRCISECP-FKBYEOEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.65, ALogP 2.31, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ADJMJKXFLFWWJY-JCLDGROQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1194.42
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3cc(NC(C)=O)ccc3o2)C(C)C)C(C)C)cc1
InChIKey: MYFZNGDCDVZJJD-URORMMCBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.69, ALogP 3.56, HBA 8, HBD 3, PSA 159.94, QED 0.28
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)C(C)C)nc2c1
InChIKey: XZHLJGMSDJSWSK-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 606.68, ALogP 3.39, HBA 9, HBD 2, PSA 157.14, QED 0.25
Compound (SMILES): O=C(Cn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: PCIJUCMKYPUTOJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.51, ALogP -1.42, HBA 9, HBD 2, PSA 133.29, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccn2)cc1
InChIKey: KCPPTAVUOWTXDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: JDDRQMHCGUXFQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory concentration against [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 504.58, ALogP 3.67, HBA 8, HBD 1, PSA 123.89, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)O
InChIKey: YYQWNJQKDSNAES-LXZKKBNFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity against IL-1 beta converting enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.45, ALogP 0.6, HBA 6, HBD 4, PSA 150.9, QED 0.38
Compound (SMILES): Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cs1
InChIKey: QKBNYDSLPAUAJP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.4, ALogP 2.97, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCc1ccccc1)C(C)C
InChIKey: DERGXBSPQUBEDJ-CPCREDONSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 781.88, ALogP 3.25, HBA 8, HBD 4, PSA 187.92, QED 0.16
Compound (SMILES): C[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-NZEUDUFCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): Cc1ccncc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LYFOJIJVBYCQCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)n(CCCCN2CCN(c3ncccn3)CC2)c2c1CCCC2
InChIKey: ZMYHFZAJCCTFDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.48, ALogP 0.81, HBA 7, HBD 1, PSA 87.12, QED 0.74
Compound (SMILES): O=C(CCCCCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: VKLQZEWDLIGOHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.61, ALogP 0.14, HBA 9, HBD 2, PSA 133.29, QED 0.46
Compound (SMILES): COc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: DRTKYNKXTWRNKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 317.43, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: JLZXBPBMBUIBQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against dopamine receptor D2 by displacing [3H]-spiperone in rat striatal membrane
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 303.41, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N[C@H](C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: JRQRKFDFHAPMGQ-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Active
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 231.14, ALogP -0.43, HBA 3, HBD 4, PSA 120.85, QED 0.52
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against dopamine receptor D2 by displacing [3H]-spiperone in rat striatal membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Nc1cccc(C#CCCN2CC=C(c3ccccc3)CC2)c1
InChIKey: KHTVRVDYYAMNRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against dopamine receptor D2 by displacing [3H]-spiperone in rat striatal membrane
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(C)O)c1ccccc1
InChIKey: WXXAUJIUKUOZLV-OAHKIBNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 585.62, ALogP -0.43, HBA 9, HBD 6, PSA 241.37, QED 0.04
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N)C(=O)N[C@H](C)c1ccccc1
InChIKey: QPVJNHIUHXGDQT-VOPMRJBRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit Human alpha-thrombin was determined
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 541.61, ALogP 0.42, HBA 7, HBD 6, PSA 215.07, QED 0.06
Compound (SMILES): CC(O)[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N
InChIKey: MZFNXDNNMBIFKH-ZRLMHHEVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required to inhibit Coagulation factor X was determined
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 555.64, ALogP 0.76, HBA 7, HBD 5, PSA 206.28, QED 0.07
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OC)c1O
InChIKey: LNZYPLJUVIOKGI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 1, HBA 6, HBD 3, PSA 100.38, QED 0.56
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)cc(O)c1OC
InChIKey: IFXOAAYWRQJVSP-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.31, ALogP 1, HBA 6, HBD 3, PSA 100.38, QED 0.56
Compound (SMILES): COc1cc(NC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)ccc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: FNHPBOZFIYSQSQ-PZWZVMLOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 541.65, ALogP 3.97, HBA 8, HBD 4, PSA 141.37, QED 0.3
Compound (SMILES): c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: IISXJCNRUSFNIM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.51, ALogP 5.01, HBA 3, HBD 0, PSA 11.41, QED 0.49
Compound (SMILES): C(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1
InChIKey: CPBVYXALZPNTBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.45, ALogP 4.77, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): C(#Cc1ccccn1)CCN1CC=C(c2ccccc2)CC1
InChIKey: ODQASWLALUMZKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): C(#Cc1ccncc1)CCN1CC=C(c2ccccc2)CC1
InChIKey: VPUYNZMAEQVXFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: AECYABHQXVFAKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 388.4, ALogP 2.97, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: QTNCGRLVLIWKLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): O=C(Cn1c2c(c(=O)[nH]c1=O)CSCC2)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: MLJKDPXXEYMACF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.53, ALogP -1.03, HBA 9, HBD 2, PSA 133.29, QED 0.56
Compound (SMILES): C(#Cc1ccc2c(c1)OCCO2)CCN1CC=C(c2ccccc2)CC1
InChIKey: CRULMHGTCPWBCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.44, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: RIKJOAMHOJRNSA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): Nc1ccccc1C#CCCN1CC=C(c2ccccc2)CC1
InChIKey: ANMMAXZZUOHCED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for their affinity against dopamine receptor D2 by displacing [3H]-spiperone in rat striatal membrane
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): O=C(O)CCCCCC(O)c1sccc1CCCc1ccccc1
InChIKey: XOYPBJNDYVGTKE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.49, ALogP 4.99, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cc1cc(CCCc2ccccc2)c(SCCCCCC(=O)O)s1
InChIKey: WPQLUYYETFQJBF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Capability to inhibit the binding of [3H]LTB4 to guinea pig spleen Leukotriene B4 receptor at the concentration of 10e-5 M
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.56, ALogP 5.97, HBA 3, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: KMZIBRMKHUHDPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Nc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BWWGQVVECVBFOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.43, ALogP 3.25, HBA 5, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): CC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KNHHNILXEQGEIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.44, ALogP 3.42, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SBPBUYQZVFIIBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.43, ALogP 3.06, HBA 5, HBD 0, PSA 77.51, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: GSXITRJJYMGHDZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.59, ALogP 3.42, HBA 5, HBD 1, PSA 51.29, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc4c3CCCC4)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FSZWCAZHOUURER-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 463.63, ALogP 3.68, HBA 5, HBD 1, PSA 51.29, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: OWWXLTWMACXLHG-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(OC)c(N4CCN(C)CC4)c3)CC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: BVHJWILDBIUKLZ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5-hydroxytryptamine 1A receptor subtype
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cccnc1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: CPWNXRJSIHKXDW-YTCPBCGMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of binding to Phe36Val (F36V) mutant of FK506 binding protein 12
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 634.73, ALogP 5.36, HBA 9, HBD 1, PSA 133.72, QED 0.22
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): NC(C(=O)O)[C@H]1[C@@H](CCC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: MBCWMEYAVJTLQS-QPZJVUEUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CCN1CC=C(c2ccccc2)CC1
InChIKey: OAJVHYXJWDAZTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spiperone displacement.
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 326.44, ALogP 4.7, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)nc2c1
InChIKey: SHBVDGLYMDDFQK-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 606.68, ALogP 3.88, HBA 9, HBD 2, PSA 157.14, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-RXTYADHFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: GOVHSKFWPFRYIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.49, ALogP -0.94, HBA 8, HBD 2, PSA 133.29, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc3c2OCO3)cc1
InChIKey: VKWOQTMDEIPCEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.37, ALogP 3.69, HBA 6, HBD 0, PSA 70.42, QED 0.66
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OCc2ccccc2)c1OC
InChIKey: KOZGEXOUZIPKIU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.43, ALogP 2.88, HBA 6, HBD 2, PSA 89.38, QED 0.54
Compound (SMILES): CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
InChIKey: DGGKRIGJIQRXQD-LLVKDONJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-HDICACEKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCC3CCCCC3)cc2)cc(OC)c1OC
InChIKey: IMGVCZSILLUKID-NQTJHPBVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 525.65, ALogP 4.35, HBA 7, HBD 4, PSA 132.14, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H](N)CCc3ccccc3)cc2)cc(OC)c1OC
InChIKey: FLYMRXATNUIQFF-NQTJHPBVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: In vitro inhibition of human recombinant Methionine aminopeptidase 2.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.6, ALogP 3.62, HBA 7, HBD 4, PSA 132.14, QED 0.27
Compound (SMILES): Nc1cccnc1N1CCN(C(=O)CNC(=O)CCn2c3c(c(=O)[nH]c2=O)CSCC3)CC1
InChIKey: LLXYISTUUMHPRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.56, ALogP -0.84, HBA 9, HBD 3, PSA 146.42, QED 0.49
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: CALSGYWWVDVJQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.54, ALogP 0.59, HBA 8, HBD 2, PSA 120.4, QED 0.57
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: UMMWQFJVYFFLDK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.54, ALogP 0.59, HBA 8, HBD 2, PSA 120.4, QED 0.57
Compound (SMILES): Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cs1
InChIKey: KZULJLQQIJRRSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.41, ALogP 3.73, HBA 6, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)C/C=C\C=C/CC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: FQHWUSKEUCAPCT-CCAGOZQPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.54, ALogP -0.22, HBA 8, HBD 2, PSA 133.29, QED 0.59
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCCC2)NCC(=O)N1CCN(c2ncccn2)CC1
InChIKey: CRXAHYFSERLNJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human recombinant PARP-1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.52, ALogP -0.55, HBA 8, HBD 2, PSA 133.29, QED 0.56
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OC)c1OC
InChIKey: DGGKRIGJIQRXQD-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ZRTQFGOXENLJNB-SXMXEBDWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to induce shape change (polarization) in human polymorphonuclear leukocytes (PMN)
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1153.31