lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3sc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: IEHJPYAALFZMBX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 585.13, ALogP 7.05, HBA 7, HBD 2, PSA 93.21, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RGXMRWUVAIMVLB-AVMLOSLPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1231.34
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: UWXIKPYBYHAWLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.49, ALogP 4.49, HBA 4, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Cn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C)c1=O
InChIKey: SWKGFZTXWQMFLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.29, ALogP 0.55, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: NHWOTOQPRYZNAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(=O)(=O)C(C)C)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BXIFUMIXRXHIKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 547.79, ALogP 5.28, HBA 5, HBD 3, PSA 96.86, QED 0.15
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C
InChIKey: BMUADKHVDAKFSN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 537.44, ALogP 6.05, HBA 4, HBD 0, PSA 55.2, QED 0.3
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccoc3)cc1CC2.[Na+]
InChIKey: MPDHYPXOOIBTBL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.36, ALogP 5.1, HBA 3, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: PUVRTZHKXWQOCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 393.45, ALogP 4.9, HBA 4, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: QCQJNNNQFHHHJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.42, ALogP 5.22, HBA 4, HBD 2, PSA 71.84, QED 0.45
Compound (SMILES): COc1cc(Cc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: XUIJYXWWCHQIJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 360.44, ALogP 2.78, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): CCC1(CC)Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WEWHUBNHAHEDPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426, ALogP 4.61, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OCc2ccccc2)SC1(C)C
InChIKey: IKUFDUQKHKVTGZ-HGQKMWNXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 909.14, ALogP 3.78, HBA 12, HBD 6, PSA 193.06, QED 0.06
Compound (SMILES): Oc1ncccc1C(/C=C/C1CC1)(OCc1ccccc1)C(F)(F)F
InChIKey: MCBDKUVEATYQOO-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 16.68 nM (pChEMBL 7.78000020980835)
Descriptors: MW 349.35, ALogP 4.73, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): O=C(NO)C1COC(c2cccc(OC(F)(F)F)c2)=N1
InChIKey: WRSWCMNXSZTAEU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 290.2, ALogP 1.24, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCNC(C)=O)CC1
InChIKey: TYRMMHGVTGJEGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.37, ALogP 0.95, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NSKFZVRZALCZND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.31, ALogP 4.02, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): C/C=C/c1cncc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: BXAQXSDKYWJOFG-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 267.33, ALogP 3.97, HBA 2, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 226.28, ALogP 3.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@@H](CC(C)C)N=C(N)N)CC3)n(C)n2)c(Cl)c1Cl
InChIKey: LOHFCUXSVNYHLN-GOSISDBHSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 552.51, ALogP 2.91, HBA 6, HBD 3, PSA 140.86, QED 0.32
Compound (SMILES): CNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: OTFOLBPJZMDYME-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.56, ALogP 2.18, HBA 6, HBD 5, PSA 106.09, QED 0.36
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: ZOQHQYKHUNCUNU-MMKQIJOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1031.32
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)/C=C\c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)/C=C\c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: PHRPVVBORYLBTD-QOXXXAJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 807.06, ALogP 1.51, HBA 10, HBD 8, PSA 198.66, QED 0.09
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3cccc(F)c3)nc12
InChIKey: SKBLLPVNHBODIG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 278.29, ALogP 3.3, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cn1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccc(F)cc2)c2cccnc2c1=O
InChIKey: VHEFUYSBNMMOGV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 523.41, ALogP 5.71, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)nc1CC2.[Na+]
InChIKey: MTJONIHXNLOOMB-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 370.38, ALogP 4.9, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N
InChIKey: NIPDVSLAMPAWTP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 168.15, ALogP 1.19, HBA 4, HBD 1, PSA 78.39, QED 0.41
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VLZVIIYRNMWPSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): O=C(NC(CO)C(=O)NO)c1ccc(F)cc1
InChIKey: IYYABIHTZRMMAH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.21, ALogP -0.58, HBA 4, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2c(F)cccc2Cl)C(F)(F)F)c(O)nc1C
InChIKey: WRVPEPXWRIRSAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 6093 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.85, ALogP 5.84, HBA 3, HBD 1, PSA 42.35, QED 0.47
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2c(F)cccc2F)C(F)(F)F)c(O)nc1C
InChIKey: LXMKHFOOUFIQNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.4, ALogP 5.32, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CC1(C)Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MRQPAQHCUBEBQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1
InChIKey: APXHKVJRHHJRLS-KCOOYEKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 564.78, ALogP 0.33, HBA 8, HBD 6, PSA 140.46, QED 0.21
Compound (SMILES): Oc1ncccc1C(C#CC1CC1)(OCc1ccccn1)C(F)(F)F
InChIKey: HVSHQYWUWWRBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.32, ALogP 3.57, HBA 4, HBD 1, PSA 55.24, QED 0.86
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vivo binding affinity against mu opioid receptor was measured by using labeled ligand [3H]naloxone (0.5 nM)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1Nc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Nc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: MOGAQQGCGJDNAL-PEPUJIJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 937.21, ALogP 4.19, HBA 12, HBD 10, PSA 222.72, QED 0.06
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1Oc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: GJUACQHGCKQUSS-PEPUJIJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 939.17, ALogP 4.29, HBA 12, HBD 8, PSA 217.12, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(C)(=O)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BVCOWYIUTKVWMK-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 818.95, ALogP 1.93, HBA 8, HBD 8, PSA 261.99, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPJJGPAITLRMHR-GBGBWPTHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 949.12, ALogP 5.72, HBA 7, HBD 8, PSA 244.92, QED 0.03
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(CC(=O)O)cc4)c(Cl)c3Cl)nn2C)CC1
InChIKey: RYQNKFRJJMROGZ-RUZDIDTESA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 686.64, ALogP 4.11, HBA 7, HBD 4, PSA 178.16, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\N)C2CCCCC2)CC1
InChIKey: RTZMZOSPFYMPPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.5, ALogP 2.75, HBA 4, HBD 1, PSA 54.09, QED 0.64
Compound (SMILES): C=Cc1cncc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: WVSRYEGDATZAAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.3, ALogP 3.58, HBA 2, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): C=CCc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: NOUUHOHFFJKTMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.34, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)C1(CCc2ccccc2)OC(O)=C(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: VYGOWMXFIHXCDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 455.55, ALogP 5.47, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CC(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIKey: UPMOVJBGNREKJV-CQOQZXRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.5, ALogP 4.45, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C
InChIKey: QSCPQKRZZYXKEC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.54, ALogP 5.18, HBA 4, HBD 0, PSA 51.54, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccn1
InChIKey: JAYWFCIZDUPPOC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.64, ALogP 5.09, HBA 9, HBD 2, PSA 123.92, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1csc2ccccc12
InChIKey: NJUXDRGNJPWKHQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 626.74, ALogP 6.91, HBA 9, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C
InChIKey: LWYMXWUYNBSRSM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.47, ALogP 4.02, HBA 5, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: SXNLMATWSYYOQJ-WANVRZSZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 674.74, ALogP 3.87, HBA 11, HBD 3, PSA 165.89, QED 0.21
Compound (SMILES): CC1(C)S[C@H]([C@@H](CO)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](CO)NC(=O)Cc2ccccc2)SC1(C)C
InChIKey: ZJWOSCDRPXZBJU-AWAUJLNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 700.93, ALogP 0.28, HBA 10, HBD 8, PSA 180.92, QED 0.12
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N(CCO)CCO)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N(CCO)CCO)SC1(C)C
InChIKey: XHWZVIVIZRMCEG-YGOPLRPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 903.14, ALogP -2.08, HBA 14, HBD 10, PSA 262, QED 0.05
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3nccs3)cc1CC2.[Na+]
InChIKey: ZJTHXNSPHVPKFJ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 376.41, ALogP 4.96, HBA 4, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): Cc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: ALXPNNJIODXGCI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase using coupled radiochemical assay (WAVE) in Escherichia coli strain JB 1104
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 220.23, ALogP 0.65, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): C=CCCOc1ccc(C(=O)NC(CO)C(=O)NO)cc1
InChIKey: YYAZQYBEKXLOKZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 294.31, ALogP 0.24, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human pituitary Growth hormone secretagogue receptor using [125I][Tyr4]-ghrelin as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccn2)SC1(C)C
InChIKey: ISGIGDDPEZVQPE-ZDHSOWNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 909.15, ALogP 1.72, HBA 12, HBD 8, PSA 224.44, QED 0.06
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2Cl)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2Cl)SC1(C)C
InChIKey: UFCZJNJTAXXEEG-ZDHSOWNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1046.93
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccc(Cl)cc2)SC1(C)C
InChIKey: YFQXDMQSJQFILP-ZDHSOWNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 978.04, ALogP 3.02, HBA 12, HBD 8, PSA 224.44, QED 0.06
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N
InChIKey: DSBIJCMXAIKKKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): O=C(NO)C1COC(c2cc3cc(F)ccc3[nH]2)=N1
InChIKey: ISFZHEKCGJEWJK-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.23, ALogP 0.96, HBA 4, HBD 3, PSA 86.71, QED 0.56
Compound (SMILES): N[C@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-CLZZGJSISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCCC2)CC1
InChIKey: HJFABTUBWNFTBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.49, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cccc(C(=O)O)c4)c(Cl)c3Cl)nn2C)CC1
InChIKey: DXXSRBULFHQCQV-XMMPIXPASA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 672.61, ALogP 4.18, HBA 7, HBD 4, PSA 178.16, QED 0.16
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)cc4)c(Cl)c3Cl)nn2C)CC1
InChIKey: WWIPZQVVSVLGCO-XMMPIXPASA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 672.61, ALogP 4.18, HBA 7, HBD 4, PSA 178.16, QED 0.16
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: AGOJNUPIGRPSJZ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.68, ALogP 3.88, HBA 6, HBD 5, PSA 106.09, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CONRXXQNDSIPIL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: WNJGCPAHOSJXNM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): CCN(CC)CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UJWFQKNVQJGDQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.34, ALogP 4.06, HBA 6, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CC(SC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O
InChIKey: AZILVXWVABGTDD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 2.94, HBA 5, HBD 3, PSA 94.83, QED 0.8
Compound (SMILES): CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: CLIUGFVSWUEMDX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.35, ALogP 3.48, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): Cn1c(Cc2nc3cc(O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: HGTFAIYZZVFMNW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.38, ALogP 1.11, HBA 7, HBD 6, PSA 190.66, QED 0.21
Compound (SMILES): COc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: KZHDFEYBWTZJGE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cn1c(C(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CVOFRTRGRUZDMM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.34, ALogP 2.29, HBA 6, HBD 5, PSA 170.43, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LCSLDZZBWHBLFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 517.52, ALogP 5.2, HBA 11, HBD 1, PSA 167.06, QED 0.18
Compound (SMILES): c1ccc(CCCC2CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: JWSRHFLPBLYQPA-AJQTZOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 458.73, ALogP 7.02, HBA 2, HBD 0, PSA 6.48, QED 0.4
Compound (SMILES): CCCCc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: JLINBIPIQWAJTF-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 262.31, ALogP 1.68, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): O=C(NO)C1COC(c2ccccc2OC(F)(F)F)=N1
InChIKey: JFIRSYICQKMINS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.2, ALogP 1.24, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): O=C(NO)C1COC(c2cccc(C(F)(F)F)c2)=N1
InChIKey: NLKGBGVVHXDOEN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.2, ALogP 1.36, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: BZWQFQJYEATIKN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.72, ALogP 5.75, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): Cc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2)n(C)c(=O)c2ccccc12
InChIKey: PKPZVRMFRWAKJD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.49, ALogP 4.79, HBA 3, HBD 0, PSA 42.31, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](C)cc2)c2ccccc12
InChIKey: URMJFOSYOFMDFR-BQYQJAHWSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.36, ALogP 3.84, HBA 1, HBD 0, PSA 13.11, QED 0.66
Compound (SMILES): COC1=CC(=O)c2c(cc(C)c(C(C)=O)c2O)C1=O
InChIKey: SSHJHOVVYKCJJI-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.24, ALogP 1.81, HBA 5, HBD 1, PSA 80.67, QED 0.82
Compound (SMILES): COC1=CC(=O)c2c(OC(C)=O)cc(C)cc2C1=O
InChIKey: KMFBIVHIIIYIEC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.24, ALogP 1.83, HBA 5, HBD 0, PSA 69.67, QED 0.6
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ncccc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: FYRCWIJBSJSDHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.52, ALogP 4.55, HBA 12, HBD 2, PSA 182.75, QED 0.18
Compound (SMILES): CCOC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: BKVBGLGJNNWYOQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 3.03, HBA 6, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): CCCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: XKQNIKKSISDLDS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.38, ALogP 3.87, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)ccc1O
InChIKey: YKVASIUVTUURNE-RGVLZGJSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 336.35, ALogP 3.02, HBA 5, HBD 3, PSA 91.15, QED 0.5
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccnc3ccccc23)ccc1O
InChIKey: DYNSCFQMBKMEKV-RGVLZGJSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): CN(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)c3ccccc3)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: FVGZXOUTDQORMB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of 125I]-D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat cell membrane Cholecystokinin type A receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.7, ALogP 5.78, HBA 5, HBD 2, PSA 119.13, QED 0.17
Compound (SMILES): CCCc1ccc(-c2ccc(C3=NC(C(=O)NO)CO3)cc2)cc1
InChIKey: YUFYNGIDKOKZMX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.38, ALogP 2.96, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2
InChIKey: DTCZSWHPFSCCJV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 542.74, ALogP 5.69, HBA 7, HBD 1, PSA 71.47, QED 0.44
Compound (SMILES): O=C(NO)C1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIKey: RGIHLNUBYSKVFT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 274.2, ALogP 1.36, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)CC(C)C)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: DXBMQQLBQTVBBQ-DNVGPVBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 715, ALogP 0.17, HBA 10, HBD 8, PSA 198.66, QED 0.1
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccc(O)cc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: RAUZNXCOGCDWDG-HTCODBRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 815.03, ALogP -0.02, HBA 12, HBD 10, PSA 239.12, QED 0.09
Compound (SMILES): CCNC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NS(=O)(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: JSHJDJSZOFESCN-FXDWKFNTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 855.14, ALogP 0.09, HBA 12, HBD 8, PSA 232.8, QED 0.09
Compound (SMILES): CCCCCCCOc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: VPVGYEBGDGZLSV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.39, ALogP 2.69, HBA 5, HBD 2, PSA 80.15, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccn2)s1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: NOBMOTJUFCITOE-XZWHSSHBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 601.84, ALogP 6.06, HBA 6, HBD 1, PSA 73.74, QED 0.24
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(/N=[N+](\[O-])c5cccc(C(=O)c6ccc(Cc7nc8scc(C)c8c(=O)o7)cc6)c5)c4)cc3)oc(=O)c12
InChIKey: OORGGNYDIUQRDG-KZXRXFMCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 764.84, ALogP 9, HBA 12, HBD 0, PSA 158.77, QED 0.06
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](COCC(=O)NO)[C@@H]1CSc1ccccc1
InChIKey: HECCDGMGLZRKDV-XWUOBKMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 471.58, ALogP 1.64, HBA 6, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): C[n+]1ccc(/N=C/c2cccc3ccccc23)cc1
InChIKey: UPRHWWKLJYKVKT-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.32, ALogP 3.41, HBA 1, HBD 0, PSA 16.24, QED 0.49
Compound (SMILES): C[n+]1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: LQRWVQNHAAFXHF-VOTSOKGWSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.72, ALogP 3.33, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): O=C(NO)C1COC(c2cc(F)cc(C(F)(F)F)c2)=N1
InChIKey: MJMYJVBFJHRDQH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.19, ALogP 1.5, HBA 4, HBD 2, PSA 70.92, QED 0.49
Compound (SMILES): COC1=CC(=O)c2c(O)cc(C)cc2C1=O
InChIKey: HBAYLNVMQQHPOR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HRV 3Cpro using HPLC assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 218.21, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: LJFRBCQBJFKUBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 302.34, ALogP 3.53, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: MVHJGGYPZDDBQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MVJGXHDGHVCSQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human acetylcholinesterase.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.55, ALogP 5.12, HBA 10, HBD 2, PSA 150.51, QED 0.2
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)c2ccccc12
InChIKey: DZBRZMBKGYYKTP-UDWIEESQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57