lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C2CCc3cc(/C=C/c4ccccc4)ccc3N2CCC1=O
InChIKey: QAVWUNVDFXKYFK-BQYQJAHWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human steroid 5-alpha-reductase 1
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.42, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OC5CCOC5)c4)o3)cc21
InChIKey: QDSPYIHLTRYWPT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.49, ALogP 4.46, HBA 8, HBD 2, PSA 114.34, QED 0.44
Compound (SMILES): CCCCCCP(=O)(O)OCC
InChIKey: XPLOQMVUXWZLET-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 194.21, ALogP 2.79, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCCCC(=O)O)c1O
InChIKey: IOIKLYGLEHRULX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 350.4, ALogP 1.89, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): NCC#Cc1c[nH]cn1
InChIKey: WVTVSENJUPWHIC-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Tested for ability to competitively inhibit hog kidney diamine oxidase (DAO) in a spectrometric assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 121.14, ALogP -0.28, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C=C(CN)c1c[nH]cn1
InChIKey: LMJOXTNJYQOGSC-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Tested for ability to competitively inhibit hog kidney diamine oxidase (DAO) in a spectrometric assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 123.16, ALogP 0.38, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: HHSJLHLCRVVXSC-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 384.41, ALogP 2.78, HBA 6, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(C)c1O
InChIKey: ZMNFDHUHGSRAII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 214.22, ALogP 2.14, HBA 4, HBD 1, PSA 77.04, QED 0.76
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OC/C=C/C3=CC(=O)C(C)(C)O3)ccc12
InChIKey: AXIRQRZVUWCTCT-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.35, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): CC1(c2ccccc2)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O
InChIKey: GRWYKKOLDCHDPC-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.39, ALogP 4.13, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: CMWMKFYCOPAHPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 271.37, ALogP 2.25, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): CC(=O)/C=C/C=C/COc1ccc2ccc(=O)oc2c1
InChIKey: WKVJBBDJIKLRHY-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.28, ALogP 2.87, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CS(=O)(=O)c2ccc(C)cc2)c1O
InChIKey: OHHGMKTWWGWUJB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 1, PSA 111.18, QED 0.81
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O
InChIKey: GZZGVGWKGYSXEJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 455.4, ALogP 6.3, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: NBBJLHJHLMMMKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 200.2, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.53
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-MJZABRMRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against Human Coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): Clc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: JXCBIDUKEIBVKZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 269.74, ALogP 3.9, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(-c4cccnc4)ccc3N2CCC1=O
InChIKey: UFOSTLJVVMPWOG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.37, ALogP 3.75, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1
InChIKey: ATSRQHYDLDAPFT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.52, ALogP 4.24, HBA 8, HBD 2, PSA 108.35, QED 0.41
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)OCCC#N)o3)cc21
InChIKey: DAKWTXUIFNKMMO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.46, ALogP 4.59, HBA 8, HBD 2, PSA 128.9, QED 0.4
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)OCCC#N)c4)o3)cc21
InChIKey: NKFCJHISXSLJQD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.46, ALogP 4.59, HBA 8, HBD 2, PSA 128.9, QED 0.4
Compound (SMILES): C[C@@H]1CC2=CC(=O)CCN2c2ccc(Cl)cc21
InChIKey: UXLGYJWIWHMDNY-SECBINFHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 247.72, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OWGDZTBZWQPSHR-SLBDDTMCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 529.49, ALogP -1.42, HBA 7, HBD 7, PSA 240.24, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NIOCFHRLKNWSBD-RJCMWMPSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 636.6, ALogP -0.05, HBA 9, HBD 8, PSA 275.49, QED 0.09
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O
InChIKey: PLLGHEUWNFXOGV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.39, ALogP 3.91, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CC1=C2CCc3cc(C(=O)OCc4ccccc4)ccc3N2CCC1=O
InChIKey: CZYBVVFRJWTXNF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.41, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC1=C2CCc3cc(C(=O)OC(C)(C)C)ccc3N2CCC1=O
InChIKey: MBSVEGCTTZPXQP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.64, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(Cl)ccc3N2CCC1=O
InChIKey: DWGUKGCMIQALCV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 247.72, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CC1=C2CCc3ccccc3N2CCC1=O
InChIKey: DXHLMUSXIWMQGZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 213.28, ALogP 2.69, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCOc1ccc2nc(SCc3cc(/C=C(\C#N)C(N)=O)cc(OC)c3O)sc2c1
InChIKey: FUUIMNFHXIGCNL-AWNIVKPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation by EGF receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.53, ALogP 4.09, HBA 8, HBD 2, PSA 118.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1Cl
InChIKey: YNDPBCATUFBWKN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1
InChIKey: KXSLSTKRPCNENB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.38, ALogP 4.76, HBA 5, HBD 1, PSA 66.78, QED 0.59
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)cc1
InChIKey: QEMTWMGKVFLKPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)cc1.[Li+]
InChIKey: SFLYBKKRJNHVFA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.31, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: HLAMDBZPMFQILR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 430.29, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: YQQAIKWUGKLZAA-JLHYYAGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.51, ALogP 4.13, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: QTSTWTMFTCWPOG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 4.93, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: NMRWQERBXXRSCR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.45, ALogP 4.54, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(=O)NC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: CZSKFSPXWDTUEY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 441.53, ALogP 4.87, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)C[C@](N)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: WXNRXFCELYNSBX-JXIGJQSUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 215.25, ALogP 0.54, HBA 3, HBD 3, PSA 100.62, QED 0.62
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)cs4)C3=O)cc2c1
InChIKey: AVFUAEDDAJCFDH-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1cccc(CC(=O)N(C)CCN2CCCC2)c1
InChIKey: RBLYMCDKNBKOEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)N(C)CCN1CCCC1
InChIKey: WYUOLJOUJWPRCE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): c1ccc(Nc2nc(C3CCCCC3)nc3ccccc23)cc1
InChIKey: ASEMGEVXPXHVAG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 303.41, ALogP 5.42, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4)o3)cc21
InChIKey: LBJPVPNHTJAPJX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.35, ALogP 4.45, HBA 5, HBD 1, PSA 66.78, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)SCCC(c1ccccc1)c1ccccc1
InChIKey: VVFVHRQMJTWSAK-DEOSSOPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.66, ALogP 5.85, HBA 4, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: MXXZIOROTLECGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.42, ALogP 3.06, HBA 5, HBD 3, PSA 103.84, QED 0.75
Compound (SMILES): Cc1cc2c(cc1[S+]([O-])c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OHQAFFBBAIJBPR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.51, ALogP 5.21, HBA 2, HBD 1, PSA 60.36, QED 0.75
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C(C)CC)c1N
InChIKey: GQDUADLPQGIRGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.42, ALogP 2.89, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: FWOGBIZBFRQWMB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.26, ALogP 5.67, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: WPYLGFOVJBBYHQ-FMIVXFBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.48, ALogP 3.74, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: DESBSGFKAMLXTO-DHZHZOJOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.45, ALogP 3.35, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccnc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UPAPPWMUBINJHX-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
InChIKey: HKCOOJZUUOHZDF-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): C#CCN(C)C(=O)c1nc2ccccc2c(-c2ccccc2)c1C
InChIKey: KJRZLQPJHHJFBO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 314.39, ALogP 3.92, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CN(CCc1ccc(N)cc1)CCN1CCCC1
InChIKey: BGHUFGUENRQLMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 247.39, ALogP 1.84, HBA 3, HBD 1, PSA 32.5, QED 0.78
Compound (SMILES): CN(CCc1cccc(N)c1)CCN1CCCC1
InChIKey: MOLXMWFUMXCTFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 247.39, ALogP 1.84, HBA 3, HBD 1, PSA 32.5, QED 0.78
Compound (SMILES): C(=C/c1nc(Nc2ccccc2)c2ccccc2n1)\c1ccccc1
InChIKey: YYZAXMNZKZLSSA-FOCLMDBBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.4, ALogP 5.54, HBA 3, HBD 1, PSA 37.81, QED 0.54
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccc2c1-c1ccccc1F
InChIKey: OCCLHOOEBUGFPU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.45, ALogP 5.62, HBA 2, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: MVBKZZBVTHGBIE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.47, ALogP 5.31, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCCc3ccccc32)cc1
InChIKey: QBZRZCNBTCPLKV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.51, ALogP 5.62, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N
InChIKey: UDGOYMGWKIELFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 271.37, ALogP 1.94, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1N
InChIKey: AKIQQIRBRINIMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 257.34, ALogP 1.68, HBA 5, HBD 3, PSA 103.84, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(OCc4ccccc4)ccc3N2CCC1=O
InChIKey: WMUVUIHDXNVONA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.4, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC1=C2CCc3cc(OCc4ccccc4Cl)ccc3N2CCC1=O
InChIKey: FAEWJBDXBYIKCS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(C(=O)c4ccco4)CC3)c2=O)CC1
InChIKey: JKHJBBRCYYHTJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 625.21, ALogP 5.01, HBA 9, HBD 0, PSA 87.29, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)cc1
InChIKey: LPPSRWBLPNFVOD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 69.85, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(C#N)cn(C)c3c2)c1
InChIKey: FCDAFOFXPJRIBN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 69.85, QED 0.75
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccc2c1-c1ccccc1
InChIKey: XXHMLWITPFYBRZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.66, ALogP 7.2, HBA 3, HBD 0, PSA 36.44, QED 0.22
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccc2ccccc2c1)C(C)(C)C
InChIKey: HOTYIQRBUUORJU-MGDWCJICSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1070.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: CTVQTVFSPUNFAV-RTSPOZACSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 8.892 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1008.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)O
InChIKey: IQYWZVWAACZPMM-UBFNLWAXSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 817.02, ALogP -2.68, HBA 12, HBD 11, PSA 322.14, QED 0.04
Compound (SMILES): CCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIKey: MLHFFQVBCYUEFZ-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 42550 nM (pChEMBL 4.369999885559082)
Descriptors: MW 376.43, ALogP 6.81, HBA 4, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CCCCCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIKey: GCLXEWNXWRZDME-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 418.51, ALogP 7.98, HBA 4, HBD 0, PSA 44.76, QED 0.22
Compound (SMILES): N[C@@](Cc1ccccc1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: XQZXVWQHFHFIIL-BOURZNODSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: FVIAQILFHHNFFE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCCCc2ccccc21
InChIKey: QWHBAJNGGMBLJL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.51, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIKey: MUFCOBQTESUAKV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.4, ALogP 2.79, HBA 6, HBD 3, PSA 116.57, QED 0.42
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
InChIKey: HXNBYFYLVCCHIP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)c3nc(C)[nH]c3C2=O)cc1
InChIKey: LWUHJZSBCHDKTI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 301.73, ALogP 2.97, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: YOSVFFSVHNMNOO-QBHOUYDASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIKey: YCGCXDDZHQMZQY-TXIPYEPDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 581.71, ALogP 3.43, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
InChIKey: JWNBMKLACCJEGG-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity against FK506 binding protein 12
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.52, ALogP 3.27, HBA 5, HBD 0, PSA 67.34, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: VPOQHEDQPXVVEK-PUYUYYSSSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 153.11 nM (pChEMBL 6.820000171661377)
Descriptors: MW 918.19, ALogP -1.55, HBA 13, HBD 12, PSA 307.56, QED 0.04
Compound (SMILES): CCCCCCCP(=O)(O)OCCN1C(=O)c2ccccc2C1=O
InChIKey: AOWXKISLZIDWND-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.36, ALogP 3.46, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3cc(Cl)ccc3s2)c1O
InChIKey: GGFWNDJYHSAUAY-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.93, ALogP 4.35, HBA 7, HBD 2, PSA 109.23, QED 0.34
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccc(O)cc1)C(C)(C)C
InChIKey: XKBNMUGCTFZZNE-VNKKIWOVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1022.04
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIKey: MKZMSPZMLQRZHL-CYGYYJEZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1020.07
Compound (SMILES): N=C(N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: GCVLSDAEZKCYJT-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.54, ALogP 2.59, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: JWWGJNWAIVRTMH-YVHASNINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.73, ALogP 3.36, HBA 7, HBD 4, PSA 146.3, QED 0.28
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CN)c4)o3)cc21
InChIKey: KFNFXEQMRUTDSV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.39, ALogP 3.91, HBA 6, HBD 2, PSA 92.8, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: CYUIADSAPKIADJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 585.56, ALogP 3.56, HBA 9, HBD 4, PSA 171.53, QED 0.2
Compound (SMILES): CCOC(=O)CN(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: IPHOQSDIURNFBI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 554.55, ALogP 3.63, HBA 10, HBD 3, PSA 146.59, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: AYJMRCUOSGDJMG-LENAEUCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 638.77, ALogP 6.06, HBA 7, HBD 4, PSA 138.88, QED 0.14
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)OCc1ccccn1
InChIKey: LSGSIEQUJWPWQT-AENKNVQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 658.76, ALogP 5.67, HBA 7, HBD 5, PSA 149.88, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)OCc1ccccn1
InChIKey: QMFFUYFALTVNOP-SKXFTCKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 674.75, ALogP 4.64, HBA 8, HBD 6, PSA 170.11, QED 0.1
Compound (SMILES): O=C(Nc1ccc(-c2ccco2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HHKGBYKROYDJHE-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 376.2, ALogP 5.2, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1.[Li+]
InChIKey: CVVDSUXIJBTSAP-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Ligand binding affinity was determined by displacement of a tritiated tracer by the unlabeled compound to a GST-PPAR fusion protein for Peroxisome proliferator activated receptor alpha containing residues
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.28, ALogP 4.69, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: ZLWKHMNSEAGVBX-JXMROGBWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccsc1
InChIKey: SLCCHPKEJRCPRS-IZZDOVSWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1nccs1
InChIKey: UBKBUNHUOYOTFP-RMKNXTFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.39, ALogP 2.18, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCN(C)Cc3ccccc32)cc1
InChIKey: LCZBEJCSSJBERR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.49, ALogP 4.34, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1
InChIKey: MJPVAXQMSOFKDD-GSJKKGKHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1036.07
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)(C)C
InChIKey: MKZMSPZMLQRZHL-FMKAGAGGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1020.07
Compound (SMILES): CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: HKSISWCCRDBUAA-WYJYNXRBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1034.1
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2c1
InChIKey: BZMJRTBNDRYHFU-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)c1
InChIKey: SNSKOBAZLLIYPP-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: PHIJNHJWHVRVMB-PZCPGQOQSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 904.03, ALogP -3.04, HBA 13, HBD 11, PSA 339.23, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XCELLMFPFHZLTB-VSFGMYSHSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 7144.96 nM (pChEMBL 5.150000095367432)
Descriptors: MW 966.19, ALogP -3.18, HBA 15, HBD 14, PSA 373.88, QED 0.03