lovingscience/chembl-v37-raw-activities huggingface dataset:
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 direct deacetylase assay (DEACET) in Escherichia coli strain JB 1104
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 403.48, ALogP 0.1, HBA 5, HBD 3, PSA 140.11, QED 0.22
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.53, ALogP 2.38, HBA 6, HBD 2, PSA 101.03, QED 0.54
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: Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor(AR) at 0.05 nM
Measurement: Kd = 0.26 nM (pChEMBL 9.59000015258789)
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: Ki = 2700 nM (pChEMBL 5.570000171661377)
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: 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): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIKey: YRXOQXUDKDCXME-YIVRLKKSSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of His-tagged full length human recombinant SPHK1 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingosine as substrate by ADP-quest assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: Release of beta-glucuronidase from human polymorphonuclear leukocytes(PMN)
Measurement: EC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1153.39
Compound (SMILES): Cc1ncccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: MWWZLHGYBXZQLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.35, ALogP 3.36, HBA 5, HBD 0, PSA 64.85, QED 0.71
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.51, ALogP 0.91, HBA 4, HBD 3, PSA 130.88, QED 0.23
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: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: In vivo potency as the maximal lysosomal myeloperoxidase (MPO) release in PMNL assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1194.42
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: Equilibrium dissociation constant for [3H]DPCPX binding to Adenosine A1 receptor from DDT1 MF2 cell membranes
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 504.58, ALogP 3.67, HBA 8, HBD 1, PSA 123.89, QED 0.26
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
InChIKey: STFIELBPKGAKNX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 using radioligand ([3H]-SCH 23390) binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.42, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.69
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required to inhibit Plasmin was determined
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 555.64, ALogP 0.76, HBA 7, HBD 5, PSA 206.28, QED 0.07
Compound (SMILES): c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: IISXJCNRUSFNIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 369.51, ALogP 5.01, HBA 3, HBD 0, PSA 11.41, QED 0.49
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 against Dopamine receptor D2 in CHO-K1 cells using radioligand [3H]NPA binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 288.39, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.8
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): Cc1ccccc1OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: KMZIBRMKHUHDPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
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 (HWB COX-2) by whole blood assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 (HWB COX-2) by whole blood assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
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: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.72
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: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 606.68, ALogP 3.88, HBA 9, HBD 2, PSA 157.14, QED 0.24
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.37, ALogP 3.69, HBA 6, HBD 0, PSA 70.42, QED 0.66
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 Q202W/G210S mutant
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 308.33, ALogP 1.31, HBA 6, HBD 2, PSA 89.38, QED 0.61
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.54, ALogP 0.59, HBA 8, HBD 2, PSA 120.4, QED 0.57
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: OHAHRRHFJYKMIV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2ccncc2)CC1
InChIKey: NWZYPTBYXYPQFQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP -0.42, HBA 8, HBD 2, PSA 120.4, QED 0.6
Compound (SMILES): Cc1ccnc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HTWCOXZWZHJHKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.37, ALogP 2.91, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: VCYJYQQXTOICSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CC1(C)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KFKIOJSNPDLTTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 3.93, HBA 5, HBD 0, PSA 60.44, QED 0.76
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OEUFTIBZEDUUCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against human COX-1 in stably transfected chinese hamster ovary (CHO) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.42, ALogP 3.22, HBA 5, HBD 0, PSA 69.67, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: CIMZKNZIVLVJNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 397.38, ALogP 3.37, HBA 6, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): CCCC(CCC)C(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: MWRBLUKUVJNMEJ-JLHYYAGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 320.44, ALogP 0.77, HBA 6, HBD 1, PSA 107.41, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(C3CC3)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZLXJXNJHBCFWAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 399.47, ALogP 3.49, HBA 6, HBD 0, PSA 82.56, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1
InChIKey: FMEUWASIYBNIKU-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: FFFBLUYUGVALAT-IGASQWQDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCCN1CCCC(c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioligand from rat striatal membrane
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(C)CC[C@]1(c1cccc(O)c1)C2
InChIKey: DLMLWLMTUDAVSC-MHECFPHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1
InChIKey: YLTJLEXSNAEPFO-GAJHUEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.47, ALogP 4.25, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RTORNQDWFDEDPT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cn1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c2ccccc21
InChIKey: DSZLHPDAQPDTDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 4.45, HBA 5, HBD 0, PSA 56.89, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)N1CCCC1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 617.7, ALogP -0.19, HBA 8, HBD 6, PSA 235.61, QED 0.07
Compound (SMILES): C/C(=C/C(F)=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: HHVLEXNKNICHEL-CBDUVFOUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCN1CCC[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for binding towards dopamine D2-receptor using [3H]N-0437 as radioligand from rat striatal membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): COC12CCCCCCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: VEMUKSACYPYSKJ-PNHLSOANSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.61, ALogP 4.77, HBA 5, HBD 2, PSA 63.08, QED 0.63
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O
InChIKey: RTKLMTIRQZCKHN-UZYVYHOESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 2.17, HBA 5, HBD 3, PSA 74.08, QED 0.7
Compound (SMILES): Cc1c(C)c2ccc(OCCc3ccccc3)cc2oc1=O
InChIKey: HPHRYPTWOLJCAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 294.35, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
InChIKey: XZZUNARGJTUDCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CFLVAXAAGJCMLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cnc3ccccc3c2)cc1
InChIKey: QNEDJHHKBRZHMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 417.41, ALogP 4.51, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCC23OC)cc(OC)c1
InChIKey: XADLEJIBRVIFNU-WCTVFOPTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.59, ALogP 3.67, HBA 7, HBD 2, PSA 81.54, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
InChIKey: OAIPPRYRUKGVPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 316.3, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccnc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OZPCEAIPYAKBRM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCC)c1/C=C/c1ccccc1
InChIKey: TVZNWOVBAQXKHS-WUKNDPDISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.49, ALogP 5.58, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12OCCO
InChIKey: JNPZIROFILLMAS-GFMRDNFCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 390.52, ALogP 2.58, HBA 6, HBD 3, PSA 83.31, QED 0.59
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12OCCO
InChIKey: VNLYTSDSKZOHNF-FLFQWRMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 2.58, HBA 6, HBD 3, PSA 83.31, QED 0.56
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)nc1
InChIKey: HPIHVVAXNOHCLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.43, ALogP 2.92, HBA 6, HBD 0, PSA 82.56, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: DESBNISDYNFRCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.29, ALogP 3.92, HBA 6, HBD 0, PSA 82.56, QED 0.69
Compound (SMILES): Clc1ccc(Cn2c(SCc3ccccc3)nc3ccccc32)cc1
InChIKey: GCXJQZIJYZOYJU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.9, ALogP 6.03, HBA 3, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: PYFLVLOENQIVRZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 432.9, ALogP 7.05, HBA 3, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): COC12CCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: QJSUFVDBYKKKFH-NMWGTECJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.5, ALogP 3.21, HBA 5, HBD 2, PSA 63.08, QED 0.76
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12OCCO
InChIKey: AXLFESSRWLZLBV-DAFNUICNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 2.97, HBA 6, HBD 3, PSA 83.31, QED 0.58
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12O
InChIKey: JISHLLQMYHDSFA-QOCHGBHMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.47, ALogP 2.56, HBA 5, HBD 3, PSA 74.08, QED 0.69
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VRNJUSJNNZDCAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 393.85, ALogP 3.26, HBA 6, HBD 0, PSA 82.56, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BXKQWMSQWNZDTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc3cnccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PRVRFYFBPULTKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: QYAGHNCHSVGMMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(N)c3)cc2oc1=O
InChIKey: WKMBYPRUDNQPPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 295.34, ALogP 3.57, HBA 4, HBD 1, PSA 65.46, QED 0.59
Compound (SMILES): O[C@H]1[C@H](O)CNC[C@@H]1O
InChIKey: RMCNETIHECSPMZ-SCDXWVJYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Compound was evaluated for inhibition of beta-glucosidase from almonds(sigma G 4511).
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of sucrase by HPLC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: JVQAWDWMCIUAAP-PFBJBMPXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 605.74, ALogP 1.34, HBA 6, HBD 5, PSA 189.08, QED 0.07
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.13, ALogP 1.52, HBA 5, HBD 1, PSA 106.51, QED 0.57
Compound (SMILES): Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
InChIKey: UAKDULMGTDUKRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 575.65, ALogP 8.15, HBA 3, HBD 0, PSA 21.7, QED 0.18
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(C(F)(F)F)c3)CCC12
InChIKey: BFRVODSGJAPDMQ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: OAJHMSKNDLLWQJ-GVDBMIGSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 512.61, ALogP 0.36, HBA 8, HBD 4, PSA 195.51, QED 0.08
Compound (SMILES): CCCC(CCC)C(=O)NN(CC(=O)OCC)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: ADLPRLDREQTPOB-FCEKVYKBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme trypsin
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 685.87, ALogP 1.9, HBA 8, HBD 5, PSA 215.38, QED 0.03
Compound (SMILES): CC(C)Cc1ccccc1O
InChIKey: NFIDBGJMFKNGGQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.22, ALogP 2.59, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1O
InChIKey: WJQOZHYUIDYNHM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 150.22, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: PIBYKUXSFCWFKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 467.57, ALogP 5.98, HBA 5, HBD 0, PSA 65.49, QED 0.33
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(Br)c3)CCC12
InChIKey: WCJXCTSAODIMPY-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.44, ALogP 5.3, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(Cl)cc3)CCC12
InChIKey: HAGLWOQGYGIGRZ-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(Cl)c3)CCC12
InChIKey: RNMGUTOEDMXVAX-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.99, ALogP 5.19, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2
InChIKey: FZFVGUITQLZSOU-KDYSTLNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.61, ALogP 4.28, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): CC1(C)OC(=O)C(Oc2cnccn2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QTTMATFVNLBTFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.39, ALogP 2.01, HBA 7, HBD 0, PSA 95.45, QED 0.77
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: ZKCLTMKNJCSCFH-QWHMLTOOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 412.61, ALogP 7.45, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C(F)/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: VKZJAKMQGKQVKR-UKWPUHOFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 4842.1 nM (pChEMBL 5.320000171661377)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccccc3C(F)(F)F)CCC12
InChIKey: GPGLGVIBAVITFL-NKJVGWOCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 460.54, ALogP 5.56, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CCCC2)NCC(=O)c1ccc2ccccc2c1
InChIKey: CKBYPHXZBYAHFP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.45, ALogP 1.96, HBA 5, HBD 2, PSA 101.03, QED 0.61
Compound (SMILES): Fc1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: NJNVSNJGEKTATO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 382.89, ALogP 6.17, HBA 3, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): CCOC(=O)CN(NC(C)=O)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: YYZKHEUYNRGIBJ-ARFHVFGLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.53, ALogP -1.03, HBA 7, HBD 4, PSA 186.28, QED 0.08
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: JQCDPHABYSAVRG-ZXBFEJPJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.68, ALogP -0.66, HBA 9, HBD 5, PSA 210.33, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C)nc(C2CCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: ZYFPVLHPFIAZGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human Adenosine A3 receptor as displacement of [125I]AB-MECA from HEK293 cell membranes
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.54, ALogP 5.59, HBA 5, HBD 0, PSA 65.49, QED 0.36
Compound (SMILES): CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1
InChIKey: UUPFVAFMSHWOSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 475.54, ALogP 5.99, HBA 5, HBD 0, PSA 65.49, QED 0.25
Compound (SMILES): COc1cncc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: GSKYUPNZVRXGSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 2.61, HBA 6, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): CC1(C)OC(=O)C(Oc2ncnc3ccccc23)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: HEUMSYRGLQWJQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.45, ALogP 3.16, HBA 7, HBD 0, PSA 95.45, QED 0.61
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)c(Cl)cc2c(CC)noc12
InChIKey: WMHHNFBHKPBUTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.84, ALogP 5.2, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccncc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KSFXYDRCNSJZCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.4, ALogP 2.61, HBA 6, HBD 0, PSA 82.56, QED 0.78
Compound (SMILES): CCCc1c(O)c(C(=O)CC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: VRXQBTAASDYONU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 376.84, ALogP 4.8, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(Br)c1
InChIKey: VIIBFNSTQHYTFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.33, ALogP 1.48, HBA 6, HBD 2, PSA 101.03, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: CYPRFFCTABNEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.4, ALogP 0.13, HBA 7, HBD 2, PSA 132.11, QED 0.8