lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c(-c2ccccc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: ZKPUWBASAVMSDI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.61, ALogP 7.41, HBA 4, HBD 1, PSA 45.84, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: RTEBNFQOFLORPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 324.42, ALogP 3.41, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CN(C)CC1CC2c3cccc(F)c3Cc3ccccc3N2O1
InChIKey: LHTXSHOSMCEFFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: CVGMBRRCDSMLRS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 252.34, ALogP 2.73, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-ZIAGYGMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NO
InChIKey: ZWVOLHGNKZGXFR-SJORKVTESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.45, ALogP 2.28, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: UNLHPJJZQQDTRV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (ES)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.37, ALogP 2.42, HBA 4, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccccc3N2O1
InChIKey: PWJDUASUWRTROR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3c(cccc3C(F)(F)F)Cc3ccccc3N2O1
InChIKey: ZNWOCPPAOLYORT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): C(#Cc1ccccc1)CO/N=C1\CN2CCC1C2
InChIKey: PXNORIDOJLRDSM-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.31, ALogP 1.75, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)C12
InChIKey: OBNGIXNPNKMQKJ-FTNKSUMCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human sputum elastase (HSE)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 317.36, ALogP 0.21, HBA 6, HBD 0, PSA 89.98, QED 0.53
Compound (SMILES): CCCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: HFQDGQXIGSTDNX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.45, ALogP 3.59, HBA 4, HBD 1, PSA 86.46, QED 0.5
Compound (SMILES): O=P([O-])([O-])O.[Na+].[Na+]
InChIKey: BNIILDVGGAEEIG-UHFFFAOYSA-L
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Substrate uptake by the Sodium-Dependent Phosphate Transport Protein 2A (NPT2a, SLC34A1) as assessed by the fluorescent FLIPR membrane potential dye in HEK-293 JumpIN-SLC34A1 cells (PubChem AID: 1794813)
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 141.96
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)NCCN12
InChIKey: VHOLDVWNAVAZQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 250.3, ALogP 1.95, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C#CCC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: ARTPBFFTEWVQHK-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 240.31, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): C#C/C=C/CO/N=C1\CN2CCC1C2
InChIKey: PNGMPCNVGUFXDA-NEVCXRMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.25, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: MOCSLOZYIMTBSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1OC)CCc1c-3[nH]c2ccccc12
InChIKey: GOTQXTBYAQVBOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1cc2nc3n(c(=O)c2cc1OC)CCc1c-3[nH]c2ccccc12
InChIKey: SXNKSFFHUZYVSN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1cc(OC)c2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: RNAOBSOFOJMVER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1)-c1[nH]c2ccccc2c1CC3
InChIKey: JDYVBLKLNUFKBD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Bindind affinity value obtained by measuring the displacement of radioligand [125I]alpha-bungarotoxin from K-28 cells stably express human Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1OC)-c1[nH]c2ccccc2c1CC3
InChIKey: QZAPJPSJZSHXDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1C
InChIKey: RJVWDVTXZQWCCU-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Bindind affinity value obtained by measuring the displacement of radioligand [125I]alpha-bungarotoxin from K-28 cells stably express human Nicotinic acetylcholine receptor alpha7
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1
InChIKey: WWXJWDPBDSRVBT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.37, ALogP 3.98, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccccc12
InChIKey: VXHNSVKJHXSKKM-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 302.36, ALogP 2.53, HBA 2, HBD 1, PSA 41.67, QED 0.5
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=c1c2cc(Br)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: JYRZNTDXOMXNIW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.22, ALogP 3.86, HBA 3, HBD 1, PSA 50.68, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2)S1
InChIKey: SGIZECXZFLAGBW-VURMDHGXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 205.24, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=c1c2cc(Cl)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: PXJKYEMXHIFINY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)c1
InChIKey: KHGQUBQJPRFGKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: OWRSWDTWKGARSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): Clc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: VZNSZPOJWAAUQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: SKQQTPWQQAVLTC-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 658.6, ALogP 5.85, HBA 6, HBD 1, PSA 94.33, QED 0.29
Compound (SMILES): COc1cccc(C2(C(N)=O)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)c1
InChIKey: XCIPVUSGRRXKLG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 670.63, ALogP 5.72, HBA 7, HBD 1, PSA 103.56, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCN(C)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RQCZULDYXOGDBE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 723.74, ALogP 6, HBA 7, HBD 0, PSA 74.79, QED 0.25
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): C#CCO/N=C1\CN2CCC1C2
InChIKey: NBYBORGTFLJPJT-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 164.21, ALogP 0.33, HBA 3, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): CO/N=C1\CN2CCC1C2
InChIKey: JFFWZDZAUYUZOI-BQYQJAHWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 85050 nM (pChEMBL 4.070000171661377)
Descriptors: MW 140.19, ALogP 0.32, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(N)=O)(c4ccccc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: FMTLSROFQVSZGR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 631.77, ALogP 4.42, HBA 8, HBD 1, PSA 112.79, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: TZXGIGWZTGXHJE-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 589.71, ALogP 4.54, HBA 6, HBD 1, PSA 94.33, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: AWHRFPLTQPNOTD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.25, ALogP 6.11, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: RHSMFYIHIIADSH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Cc1cnccc1-c1[nH]c(-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: KOCYTHSBSWIFSD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 20.04 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)S1
InChIKey: UGTRMSWYUSDXMG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 313.38, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CCCCn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: GXSHYUZVUITRKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 700.97, ALogP 9.42, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: VZCQCONTEBWWMW-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 698.96, ALogP 9.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C\Cn2c(-c3ccc(OCCCN(CC)CC)cc3)nc3ccccc32)cc1
InChIKey: VZCQCONTEBWWMW-YPKPFQOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 698.96, ALogP 9.2, HBA 8, HBD 0, PSA 60.58, QED 0.06
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2-c2ccncc2)cc1
InChIKey: IVQRDNQHHJAUCS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 300.61 nM (pChEMBL 6.519999980926514)
Descriptors: MW 391.45, ALogP 6.61, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: PCSTYAWFKNTZEG-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.57, ALogP 4.16, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1
InChIKey: GNTNSRYJKQNLHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nnc2c3ccccc3nc(Oc3ccc(Cl)cc3Cl)n12
InChIKey: IKZFMOOVTIQLDS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with human Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 425.25, ALogP 6.18, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): Nc1nc2c(nnn2Cc2ccccc2F)c2nc(-c3ccco3)nn12
InChIKey: FAWMXISYTLUJHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LYMBPRXTWAXSBF-VMAPGKTHSA-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 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.71, ALogP 4.28, HBA 5, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): CC(c1cc(=O)[nH]c(SC2CCCC2)n1)c1c(F)cccc1F
InChIKey: CHBMGMAGCOPBHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.41, ALogP 4.23, HBA 3, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIKey: FBXKQKLNWKCKSK-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1
InChIKey: UEHSPPUZTYSQIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 482.59, ALogP 3.12, HBA 7, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): CN(C)[C@H]1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: NLOSPVRQRDAXEJ-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CCCNCCCNCCCCNCCCNCCCc2ccccc2)cc1
InChIKey: FJIXCJVDARMBER-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR assessed as inhibition constant
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.7, ALogP 4.17, HBA 4, HBD 4, PSA 48.12, QED 0.22
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccncc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: PINXYVGXMYFCOO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: HYKVHMXJPZXOSZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: QNQBWJMVOBQXKB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 710.7, ALogP 6.09, HBA 7, HBD 0, PSA 80.78, QED 0.25
Compound (SMILES): CCCCCOC(=O)C(=O)Nc1[nH]cnc1C(N)=O
InChIKey: RALWIMPOIBQRFD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 268.27, ALogP 0.18, HBA 5, HBD 3, PSA 127.17, QED 0.39
Compound (SMILES): CCCCCC(=O)Nc1[nH]cnc1C(N)=O
InChIKey: KLMGEAKXVLBKAY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 224.26, ALogP 1.03, HBA 3, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: QZPDCXJUBPDVED-HOQBHHMFSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00774
Assay: The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.31, ALogP 1.86, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(C)=CCO/N=C1\CN2CCC1C2
InChIKey: CDDIWPZUHAJMSE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of compound labeled by [3H]QNB in CHO cells selectively expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 194.28, ALogP 1.66, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1
InChIKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.39, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(O)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GUQRTYIJUZWIBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.5, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)N4CCCCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: LCDCUQMYABQNGI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 708.73, ALogP 7.24, HBA 6, HBD 0, PSA 71.55, QED 0.22
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3cccnc3)C2)cc(OC)c1OC
InChIKey: OODXEPDKPLMODS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.71, ALogP 3.8, HBA 7, HBD 1, PSA 107.22, QED 0.39
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: MMFZKXHXJMXHLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.42, ALogP 5.82, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCC2CCCC2)cc1
InChIKey: ZWSLZNQUHYXHMN-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 303.38, ALogP 3.78, HBA 3, HBD 1, PSA 58.89, QED 0.86
Compound (SMILES): CCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: QIUNVEBLUOXDKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
Compound (SMILES): Nc1nc2c(nnn2Cc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: IQDKTIJOZQVOAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): Nc1nc2c(nnn2Cc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: HTOCGMLOQABFRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in rat striatal homogenate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 332.33, ALogP 1.76, HBA 9, HBD 1, PSA 112.95, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIKey: SIJRUMGCKUFQJL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 606.16, ALogP 5.06, HBA 6, HBD 1, PSA 94.33, QED 0.35
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIKey: LFEFDECYHDBXPR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 607.7, ALogP 4.68, HBA 6, HBD 1, PSA 94.33, QED 0.36
Compound (SMILES): CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: XBEDAMVJWVPVDS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 0.19, HBA 7, HBD 0, PSA 78.89, QED 0.73
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(C)nc3ccccc32)cc1
InChIKey: WBOPWSGPXLCXQU-ZHACJKMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 507.68, ALogP 6.73, HBA 6, HBD 0, PSA 48.11, QED 0.14
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: AROPFZXJVVYVTM-AONBVXOQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.39, ALogP 3.65, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)C2S(=O)(=O)C1
InChIKey: KQDQGZHDQUMLMJ-NUHJPDEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.39, ALogP -0.16, HBA 7, HBD 0, PSA 99.21, QED 0.51
Compound (SMILES): COc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: XUHZKMVIYNKZCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): CCCC[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O
InChIKey: IWLSHAKMCNMBMN-VHSXEESVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.26, ALogP 1.14, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O
InChIKey: ANAUDZOIXHBUAB-RQJHMYQMSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00774
Assay: The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 185.18, ALogP -0.65, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CCCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: HRVGOCBPYAWHNA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 238.32, ALogP 2.34, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2Cc2ccc(Cn3c(-c4ccc(OCCCN(CC)CC)cc4)nc4ccccc43)cc2)cc1
InChIKey: KILHLNJNPKNQHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3438 nM (pChEMBL 5.460000038146973)
Descriptors: MW 749.02, ALogP 10.04, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): CCCCSc1nc(O)c2[nH]cnc2n1
InChIKey: WXZZQXYAWULBOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 224.29, ALogP 1.95, HBA 5, HBD 2, PSA 74.69, QED 0.47
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: PSSMSADYPZZWDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 350.47, ALogP 3.25, HBA 4, HBD 1, PSA 44.39, QED 0.69
Compound (SMILES): CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: OZUJBTSZPLKRCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 0.1% bovine serum albumin (BSA)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: WWABSSMRPUCUEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine D2 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2)nc2ccccc21
InChIKey: PDRHZVHAACZKMF-VAWYXSNFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned Dopamine D2 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3945 nM (pChEMBL 5.400000095367432)
Descriptors: MW 877.15, ALogP 10.16, HBA 10, HBD 0, PSA 67.06, QED 0.06
Compound (SMILES): Fc1ccc(-c2[nH]c(CCc3ccccc3)nc2-c2ccncc2)cc1
InChIKey: KZLCRRAGBNSUBK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.4, ALogP 5.06, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCCC(NC(=O)C1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: DYAKPYOYBFHZSG-RFWMPLBASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.75, ALogP 0.31, HBA 9, HBD 4, PSA 196.63, QED 0.21
Compound (SMILES): CCCC(NC(=O)C1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: WZPZYFJBLRHVOA-LZTKJBBBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.79, ALogP 1.67, HBA 9, HBD 4, PSA 196.63, QED 0.22
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2
InChIKey: UICAAFBEFWZYOJ-WFCPMTAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace the radioligand [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.53, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3cccc4ccccc34)nc2-c2ccncc2)cc1
InChIKey: MDQQAIUZIATVCK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 340.41 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.41, ALogP 6.1, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CCOC(=O)c1[nH]cc2nc3cc(OC)c(OC)cc3c-2c1CC
InChIKey: AUZCXFQYQQUAFH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 328.37, ALogP 3.42, HBA 5, HBD 1, PSA 73.44, QED 0.73
Compound (SMILES): CN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: BETVPTZOBIULKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace the radioligand [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.56, ALogP 4.53, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(O)cc2)S1
InChIKey: NKOHRVBBQISBSB-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.25, ALogP 1.29, HBA 4, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2c(F)cccc2F)n1
InChIKey: JZEXVASPUCGEGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.37, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 residues) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: VRUKGUBMRBLJJW-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OXODAKHTGLLQML-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 428.53, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: CDHVLQSLOGCKJZ-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 444.53, ALogP 2.74, HBA 6, HBD 4, PSA 117.12, QED 0.42