lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N1CCOCC1
InChIKey: WOFIZAYJDLKJBI-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 509.97, ALogP 4.87, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VTUZXOFBDITYJD-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 494.39, ALogP 5.07, HBA 6, HBD 2, PSA 90.28, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2
InChIKey: IADICFRWOBAQSG-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.43, ALogP 4.46, HBA 5, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc([N+](=O)[O-])cc31)c1ccccc1CO2
InChIKey: XUMPWBQEUCERPH-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.42, ALogP 4.67, HBA 6, HBD 1, PSA 107.49, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cncs2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: CRANYLJCHUZXPB-ZSEJKAPFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: UVESUYYZXCTSSA-ZSEJKAPFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 696.87, ALogP 3.88, HBA 10, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2cncs2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: BCSCPTFLLCLSSZ-ZHTHUIBPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 682.84, ALogP 3.49, HBA 10, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: LNLRVIIANTYUMB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.46, ALogP 2.06, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: BCKBRPCMBQSENO-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 483.57, ALogP 4.22, HBA 5, HBD 3, PSA 116.89, QED 0.47
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2)C(C(=O)O)=C1C(=O)O
InChIKey: OKZJXWRODZEZBB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.4, ALogP 2.75, HBA 5, HBD 2, PSA 104.14, QED 0.74
Compound (SMILES): C#CCSC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FVTCRHGTLFGMDE-QYZOEREBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) with respect to matrix metalloprotease-1 (MMP-1).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.57, ALogP 1.61, HBA 5, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 558.66, ALogP 0.67, HBA 6, HBD 5, PSA 185.99, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2nc(O)oc2c1
InChIKey: HTULCSBVNFKESE-JXFKEZNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 507.55, ALogP 2.4, HBA 8, HBD 4, PSA 157.89, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(N=[N+]=[N-])CC2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: MJCWWRJKJMHIET-FDYSRKEFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against calpain.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.51, ALogP 2.36, HBA 5, HBD 1, PSA 132.31, QED 0.29
Compound (SMILES): CCN(CC)C(C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC
InChIKey: OYSSIBSGJAMGFJ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.99, ALogP 5.88, HBA 6, HBD 2, PSA 90.28, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc([N+](=O)[O-])ccc31)c1ccccc1CO2
InChIKey: JUTWGTYDKMQTFO-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.42, ALogP 4.67, HBA 6, HBD 1, PSA 107.49, QED 0.37
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: WCTQMYKQMWXKOY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.58, ALogP 3.65, HBA 6, HBD 3, PSA 106.54, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(C)=O)ccc3n2)c1
InChIKey: XMMCHNWXMDDRGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 3.57, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CN(c1nc2c3c(ccc2[nH]1)C(C)(C)C(=O)NC3=O)c1c(Cl)cccc1Cl
InChIKey: VKEPKHFYVQVYON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.27, ALogP 4.19, HBA 4, HBD 2, PSA 78.09, QED 0.63
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: RRSJFIZKJZRETD-XOGRSFEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 654.8, ALogP 2.08, HBA 8, HBD 6, PSA 156.86, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](Sc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: FXXCOXGHNXZQPW-XOGRSFEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 618.82, ALogP 1.8, HBA 8, HBD 6, PSA 156.86, QED 0.17
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Sc1cccs1)[C@H](O)[C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: FTARTHFTPFFKDG-MLWNUPPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 668.88, ALogP 3.7, HBA 10, HBD 6, PSA 139.12, QED 0.13
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Sc1ccccn1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccn1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QUECFITXFQWJRW-IVMLKMJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 658.8, ALogP 2.37, HBA 10, HBD 6, PSA 164.9, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: UZZKRELETVORAI-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 703.88, ALogP 4.82, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIKey: QSHWOGALMHCINV-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 543.68, ALogP 6.42, HBA 6, HBD 0, PSA 70.64, QED 0.1
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C
InChIKey: OXGRVGJNLBMVAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.43, ALogP 5.67, HBA 5, HBD 2, PSA 81.05, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N(C)C
InChIKey: LQJFAOUCESCUCC-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Br)cc(Br)cc4Br)nc32)c1C
InChIKey: YRULOXBOUPRWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.04, ALogP 6.46, HBA 4, HBD 3, PSA 73.83, QED 0.27
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4c(Cl)cc(Cl)cc4Cl)nc32)c1C
InChIKey: BIDYUGDQYZIBLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.69, ALogP 6.14, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2cc3cc(CO)cnc3o2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: HGLNUSNAKTZJGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 683.85, ALogP 3.11, HBA 9, HBD 5, PSA 151.4, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: NASQXHHMCASBFI-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 536.43, ALogP 4.84, HBA 7, HBD 2, PSA 99.51, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-TWJOJJKGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-NXCFDTQHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCN1C(=O)c2ccccc2C1=O
InChIKey: XPAYEARCYZYDSV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity of compound for Serotonin transporter with [3H]- paroxetine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 544.39, ALogP 3.7, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC(F)(F)F
InChIKey: TVFXIBINWPOVQP-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 507.88, ALogP 5.6, HBA 6, HBD 2, PSA 90.28, QED 0.32
Compound (SMILES): Nc1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: HTKYXIJVOMESER-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical membranes.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.16, ALogP 4.2, HBA 4, HBD 3, PSA 79.37, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(O)nc3cc(Cl)cc(Cl)c3c2O)cc1
InChIKey: RVJGGXHSQRVBHL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical membranes.
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.14, ALogP 4.53, HBA 5, HBD 2, PSA 96.49, QED 0.52
Compound (SMILES): N=C(N)c1ccc(-c2csc(N(CCCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
InChIKey: OQCZUOBRJHZFIL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.55, ALogP 2.31, HBA 7, HBD 4, PSA 143.84, QED 0.32
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(O)ccc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: GMCMNMQYJYMZGJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1009.03
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(O)c(Cc3cc(OCC(=O)O)c(Cc4cc(O)c(Cc5cc(OCC(=O)O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: QKNYYCRUUWEYEA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 993.02, ALogP 7.51, HBA 15, HBD 6, PSA 255.66, QED 0.03
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCC2
InChIKey: DLQBQFSQHGOQNE-RDPSFJRHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.6, ALogP 3.04, HBA 5, HBD 3, PSA 111.63, QED 0.5
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: AIHJMISEHAPNDZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 383.49, ALogP 3.97, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Kd = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1672.95
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: PEBLIJQBRLIYCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1281.54
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: JDLPXZFXGIAOSY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1431.72
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIKey: SSQCIISEEVSUTL-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 437.56, ALogP 4.84, HBA 5, HBD 0, PSA 61.41, QED 0.23
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CCOCC1
InChIKey: IEJULHWWGPPJNO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccccc2O)S(=O)(=O)c2ccccc2)cc1
InChIKey: GXFDIUNOXIBKNT-HZHRSRAPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 423.49, ALogP 3.05, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2oc(CN3CCN(CC(O)CC(Cc4ccccc4)C(=O)NC4c5ccccc5CC4O)C(C(=O)NC(C)(C)C)C3)cc2c1
InChIKey: CXDXPJIIEKARJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 725.89, ALogP 3.79, HBA 10, HBD 4, PSA 157.47, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2cc3cccnc3o2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: SIZLAJZUXGNMNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(ccc3c(C)c(C)nc(O)c32)[nH]1
InChIKey: PCFNRPCEFLIZDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.83, ALogP 5.14, HBA 4, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
InChIKey: GTHDYUYBZNOOOE-AKHKZFQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin..
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 754.07, ALogP 3.82, HBA 7, HBD 3, PSA 128.77, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CO/N=C(\CSC[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccccc1
InChIKey: IXVYIEAWYBKISS-NLYMVMGLSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 100-300
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.69, ALogP 2.96, HBA 7, HBD 4, PSA 143.11, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSC/C(=N\O)c1ccccc1)C(=O)NO
InChIKey: YEXZAEUEIDKJBS-AXPLABKQSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.67, ALogP 2.79, HBA 7, HBD 5, PSA 154.11, QED 0.09
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-PSHWQTJJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: RAKHHLWOXRVOCS-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 495.94, ALogP 4.48, HBA 7, HBD 2, PSA 99.51, QED 0.47
Compound (SMILES): CCN(CC)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC
InChIKey: BYEZGHDYNSABOZ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.96, ALogP 5.49, HBA 6, HBD 2, PSA 90.28, QED 0.39
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)C2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: RIEJMCBTHBOYBR-VNXZQDSDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against Elastase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.64, ALogP 3.95, HBA 6, HBD 2, PSA 121.88, QED 0.28
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)C
InChIKey: WEFMCBSODKDJFB-DZUOILHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 633.83, ALogP 3.53, HBA 8, HBD 5, PSA 158.33, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: GHHGVZYSDDFVCE-QORCZRPOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.74, ALogP 2.22, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CS2
InChIKey: KQCDAMXNJBCRPM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.63, ALogP 4.79, HBA 5, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2
InChIKey: CUEOARNCNVPJMT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 534.45, ALogP 4.84, HBA 5, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): O=C(O)c1ccc2c(c1)OCc1ccccc1C2SCCNS(=O)(=O)c1ccccc1
InChIKey: UCRKYRWLLIZCCF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(O)Cc1ccc(C=C2CCN(C(=O)C(C3CCCCC3)C3CCCCC3)CC2)cc1
InChIKey: RLNXARYLXFKDFD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.62, ALogP 6.1, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3F)cc2)CCOCC1
InChIKey: OGAPQRGMHIGAGP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCCCCCCn2ccc3ccccc32)c1.[I-]
InChIKey: UMZYKHJJWKXSKN-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 379.52, ALogP 5.05, HBA 3, HBD 0, PSA 35.11, QED 0.27
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Br)cc(Br)cc3Br)nc21
InChIKey: KYQOAPIJIRYMIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.04, ALogP 5.14, HBA 4, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: LHGHYRBRMNOGPF-CUNXSJBXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 544.63, ALogP 4.36, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OEDJWFCIVDMVRU-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 453.91, ALogP 4.71, HBA 6, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1C=C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: UQYWXCQSPCRGNZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.53, ALogP 4.62, HBA 3, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N3CCCCC3)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: XISRFGXWGKQIPL-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 552.68, ALogP 5.02, HBA 6, HBD 2, PSA 107, QED 0.45
Compound (SMILES): C/C=C1\C2CCC[C@]1(N)c1ccc(O)nc1C2
InChIKey: VTZQFZQSUBTGMD-LSBZDWAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit the action of acetylcholinesterase isolated from rat brain cortex
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 230.31, ALogP 2.24, HBA 3, HBD 2, PSA 59.14, QED 0.67
Compound (SMILES): COC(=O)CC1CC(=O)Nc2cc(Cl)ccc21
InChIKey: PCTKVBXOFYJRFV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.69, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)C#CCN3CCSCC3)cc2c1Nc1cccc(Br)c1
InChIKey: YSDJJHLEMPHMFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 506.43, ALogP 4.6, HBA 6, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1
InChIKey: KJQOEXRCADXDKA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 363.46, ALogP 4.28, HBA 5, HBD 0, PSA 45.14, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2nc(CCCCC(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: QNNXXJAOBPFTME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.45, ALogP 2.28, HBA 6, HBD 2, PSA 109.98, QED 0.59
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIKey: FVMGBBAXCHJDHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.89, ALogP 2.78, HBA 7, HBD 1, PSA 159.76, QED 0.42
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: PSPKIPHNFPFPAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity of compound for Serotonin transporter with [3H]- paroxetine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 586.47, ALogP 4.87, HBA 5, HBD 0, PSA 66.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: RPUIRQNIWUFUEP-DSITVLBTSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 533.65, ALogP 2.8, HBA 6, HBD 4, PSA 138.59, QED 0.14
Compound (SMILES): COC(=O)Cc1c([N+](=O)[O-])c(O)nc2cc(Cl)ccc12
InChIKey: INZPDAVANFWHQQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 296.67, ALogP 2.22, HBA 6, HBD 1, PSA 102.56, QED 0.53
Compound (SMILES): COC(=O)CC1c2ccccc2NC(=O)C1[N+](=O)[O-]
InChIKey: GUGQNORTXGMAEI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 264.24, ALogP 0.93, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIKey: PLPLWYSILHJSGI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.49, ALogP 4.75, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TUMUOMINWLBKJC-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.49, ALogP 5.82, HBA 2, HBD 1, PSA 60.85, QED 0.59
Compound (SMILES): CCCCCCCCCCCCC/C=C1\CC(CO)(COCC)OC1=O
InChIKey: ZPFFKORTIDVBPN-CAPFRKAQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from PKCalpha (C1b domain)
Measurement: Ki = 4979 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.56, ALogP 5.33, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): NC(=O)N1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: BKPFKJVYGDJCLE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.44, ALogP 2.35, HBA 3, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCCCCn2ccc3ccccc32)c1.[I-]
InChIKey: IBFVXHXYGYPZCM-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 351.47, ALogP 4.27, HBA 3, HBD 0, PSA 35.11, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IYRIGBGSVCDBII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity of compound for Serotonin transporter with [3H]- paroxetine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.55, ALogP 6.04, HBA 5, HBD 0, PSA 66.92, QED 0.13
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(N)=O)C(=O)NO
InChIKey: KUCCKIXXTYTZHG-PMPSAXMXSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 100-200
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.55, ALogP 0.2, HBA 6, HBD 5, PSA 164.61, QED 0.22
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: QLVJCGVNISWTFI-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 585.77, ALogP 7.33, HBA 6, HBD 0, PSA 66.76, QED 0.08
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: YUEVKMKGOCCDJU-QPJJXVBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.47, ALogP 3.57, HBA 4, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
InChIKey: LEEJTINVSSJMDG-CYFREDJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 501.59, ALogP 3.1, HBA 6, HBD 3, PSA 124.52, QED 0.41
Compound (SMILES): Cc1noc(CC2c3ccc(Cl)cc3NC(=O)C2[N+](=O)[O-])n1
InChIKey: KIRXILQLFMHGTA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 322.71, ALogP 1.96, HBA 6, HBD 1, PSA 111.16, QED 0.68
Compound (SMILES): O=C(CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-])Nc1ccccc1
InChIKey: BRUPSIPPSGHRGR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.77, ALogP 3.05, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)c1OC
InChIKey: QNWMNUWCEMOSLZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 4955 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.61, ALogP 3.43, HBA 8, HBD 1, PSA 105.25, QED 0.48
Compound (SMILES): COc1cc(NC(=O)/C=C/CN2CCOCC2)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIKey: QROTXBMVKQDLPG-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.4, ALogP 4.45, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): CCCCCCCCCCCCC/C=C1/COC(CO)(COC(C)=O)C1
InChIKey: HMTDLPGFCMYTID-RCCKNPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from PKCalpha (C1b domain)
Measurement: Ki = 7582 nM (pChEMBL 5.119999885559082)
Descriptors: MW 368.56, ALogP 5.33, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CN1C(=O)c2c(ccc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)C(C)(C)C1=O
InChIKey: SWXXZCQUKCHKFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 403.27, ALogP 4.5, HBA 4, HBD 2, PSA 78.09, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCCc1ccc(O)cc1
InChIKey: MNGSPIAPUCEEBN-XBXARRHUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of Alpha-1 adrenergic receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.22, ALogP 4.07, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCCCCCCCCCCCC/C=C1/CC(CO)(COCC)OC1=O
InChIKey: ZPFFKORTIDVBPN-SILNSSARSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from PKCalpha (C1b domain)
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.56, ALogP 5.33, HBA 4, HBD 1, PSA 55.76, QED 0.23
Compound (SMILES): OCC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: DRSZMOCWCVMOET-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 325.45, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): N#CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: SCRILZZRKXLSIV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.44, ALogP 3.89, HBA 3, HBD 0, PSA 36.26, QED 0.81
Compound (SMILES): CCCCn1c(=O)c2nc(CCC(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: BLBRCZMSXDKMIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.39, ALogP 1.5, HBA 6, HBD 2, PSA 109.98, QED 0.72
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccccc1Cl
InChIKey: OGNVEEJECPQOFF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.37, ALogP 5.24, HBA 5, HBD 2, PSA 104.14, QED 0.5
Compound (SMILES): CCN1C(C)=C(C(=O)NCC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: JQMMQAASZINFJQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.89, ALogP 3.23, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: UQMFUNLNAONENR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): CCN1C(C)=C(C(=O)NCc2ccccc2)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: JNAJRKGLPZBMGR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.91, ALogP 3.77, HBA 4, HBD 3, PSA 106.94, QED 0.59
Compound (SMILES): N#Cc1cnc2ccc(NC(=O)/C=C/CN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: USKFPOBBUSZDCR-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 465.92, ALogP 4.47, HBA 6, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: KXQYGHZAGFHMDJ-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.88, ALogP 4.7, HBA 5, HBD 2, PSA 81.05, QED 0.56
Compound (SMILES): COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIKey: MPNMKIMGGUGYMJ-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.37, ALogP 4.68, HBA 6, HBD 2, PSA 90.28, QED 0.48