lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: JFSOKTWCCJAICZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.96, ALogP 4.65, HBA 6, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FCRUKTDNWPIBOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 314-536
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.45, ALogP 3.91, HBA 10, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCCCN(CCCC)[C@H]1CCc2cccc(O)c2C1
InChIKey: SYSODJPJTHIXAV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration of compound required to inhibit cortical 5-hydroxytryptamine 1A receptor binding sites in rat brain was evaluated
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 275.44, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Sc1ncnn1Cc1ccccc1
InChIKey: WZTKDLGTNHUCMI-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 191.26, ALogP 1.62, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): CC1Nc2ccc(-c3cccc(F)c3)cc2C(C)(C)O1
InChIKey: OFEAVBXFFPQRKC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 271.33, ALogP 4.52, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: CGFGJVMEGKQFPL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.84, ALogP 6.15, HBA 3, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1
InChIKey: XTKPQKGVQTUPNC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 559.54, ALogP 4.61, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 210-376
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 598-838
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CC1Nc2ccc(-c3ccc(F)c(Cl)c3)cc2C(C)(C)O1
InChIKey: LPXGYQQVIMWYFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.78, ALogP 5.17, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CC1Nc2ccc(-c3ccc(F)c(C#N)c3)cc2C(C)(C)O1
InChIKey: IRXRSSWCEOCJSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.35, ALogP 4.39, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccc(C(=O)Nc4cccnc4)c3)cc2)no1
InChIKey: LBFBEPBPULBGRR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.52, ALogP 6.06, HBA 6, HBD 3, PSA 118.38, QED 0.31
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC[N+](C)(C)C)C(=O)[C@@H]2C)cc1.[I-]
InChIKey: WEGKDSRYXOTQQL-LJLRIERRSA-M
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.51, ALogP 4.73, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: LUEBFZCGHIJFKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.52, ALogP 5.07, HBA 7, HBD 0, PSA 81.91, QED 0.29
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1cccc(Cl)c1
InChIKey: XZBNTBVEOKRIGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.97, ALogP 5.82, HBA 5, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CC(COc1ccccc1)OC(=S)N(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: OSTYRRXLYBWNHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.97, ALogP 5.82, HBA 5, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: WINHEDROZCCEOE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.28, ALogP 5.66, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): CCc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: MQZVQWKSGFGCNS-VQIMIIECSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: QNINKHGCRZZIGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.49, ALogP 4.48, HBA 5, HBD 0, PSA 48, QED 0.41
Compound (SMILES): COc1cc(C(=O)N(C(=S)OCCOc2ccccc2)c2ccccc2)cc(OC)c1OC
InChIKey: YKTKIEINEATXQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 467.54, ALogP 4.74, HBA 7, HBD 0, PSA 66.46, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=S)OCCOc1ccccc1)c1ccccc1
InChIKey: AALXKVVQEKWNSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 456.91, ALogP 5.28, HBA 6, HBD 0, PSA 81.91, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AUTBEBGXOWIDJI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 563.96, ALogP 5.25, HBA 6, HBD 3, PSA 104.82, QED 0.35
Compound (SMILES): O=c1cc(CO)c2ccc(O)c(O)c2o1
InChIKey: JDBNHLYHCBCREZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 208.17, ALogP 0.7, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CN(CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: AHCKCCPZYZNBRQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 727.75, ALogP 6.74, HBA 5, HBD 3, PSA 144.32, QED 0.11
Compound (SMILES): CC1Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1
InChIKey: MSZPJTWPCMFJTM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 284.38, ALogP 4.31, HBA 4, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)OC(C)N2
InChIKey: QSPLZUUZOGZOSA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 338.48, ALogP 5.54, HBA 4, HBD 1, PSA 45.05, QED 0.74
Compound (SMILES): CC1Nc2ccc(-c3ccc(C#N)s3)cc2C(C)(C)O1
InChIKey: ZPKNBJYMCRDYLS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 284.38, ALogP 4.31, HBA 4, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WZGNAZRSYCLARN-WLYDAUPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 704.78, ALogP -2.74, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2[N+](=O)[O-])c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: BCYXTTGKMIDWAD-PWYIWRSVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 764.61
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2OC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: SXNWZJOQMSPCGW-AGEYNLQQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 749.64
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2ccccc2C(=O)OC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: FHQCCLXYBQJBFQ-KQGVQOGSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 777.65
Compound (SMILES): Oc1ccc(CCCn2ccnc2S)cc1
InChIKey: CUGJJJHGRSSKCA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of Dopamine beta hydroxylase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 234.32, ALogP 2.51, HBA 4, HBD 2, PSA 38.05, QED 0.8
Compound (SMILES): COc1ccccc1[C@@H]1Cc2cc(Cl)ccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
InChIKey: NWNGXIVUVIPBLD-SIKLNZKXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.93, ALogP 3.51, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cncc(C(=O)NCCN(C)C)c2)cc1
InChIKey: SEGSQKVNLZOYPP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.51, ALogP 4.84, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): CNc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: PMBFQONXSHEQKD-CRAIPNDOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.49, ALogP 4.62, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CNC(=O)c1cncc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1
InChIKey: OZGQSQRCCMOEIU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.41, ALogP 4.9, HBA 5, HBD 3, PSA 101.58, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: SMAKCUTWFCKLNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.38, ALogP 5.24, HBA 5, HBD 0, PSA 66.92, QED 0.36
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)OC(C)N2
InChIKey: OHOHBQPNCZKEQK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 298.41, ALogP 4.62, HBA 4, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: NACKJUZBJUGMSD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.46, ALogP 4.77, HBA 5, HBD 3, PSA 105.49, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
InChIKey: XKNAGLMNQADBQE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.39, ALogP 4.8, HBA 5, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)ccn1
InChIKey: ZZBDEZLIENWAAA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.45, ALogP 4.16, HBA 6, HBD 3, PSA 118.38, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1
InChIKey: AQNRHHRYYOZUOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GPHJHOZYSNRISC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O
InChIKey: WLTQGLAJZYXPPJ-CYPKUTQSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 736.87, ALogP -0.97, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UBPNPYAOHJXLLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.31, ALogP 5.09, HBA 8, HBD 2, PSA 115.17, QED 0.37
Compound (SMILES): CSc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: HYBPGPKSOHJLGG-CRAIPNDOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.54, ALogP 5.3, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CN(CCCNC(=O)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: GLOHBWCBAUMDKA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.6, ALogP 5.99, HBA 4, HBD 3, PSA 124.01, QED 0.1
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2
InChIKey: KVDQASRECVBUAF-RLOVBGABSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 498.63, ALogP 2.43, HBA 6, HBD 3, PSA 127.23, QED 0.46
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: KXWWDDCROVDWSS-VNCAGCHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki > 35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 582.77, ALogP 2.73, HBA 7, HBD 3, PSA 147.38, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C(C)CN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: KLLFPPGWPOQJKZ-HFLHWUEFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.5, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC(C)N(C)C)C(=O)[C@@H]2C)cc1
InChIKey: QJKYHGAXHUSJEM-HFLHWUEFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.5, ALogP 4.97, HBA 3, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUHIIHNZITXJEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.42, ALogP 3.79, HBA 8, HBD 2, PSA 115.17, QED 0.46
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: HBBCCVGBJNRDQE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: LWCRDGJQTBYXRV-OZBSPJRCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 764.93, ALogP -0.19, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: PWZLBCPLCBQHOG-JPMIEVGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 5264 nM (pChEMBL 5.28000020980835)
Descriptors: MW 675.78, ALogP -1.08, HBA 9, HBD 9, PSA 272.14, QED 0.1
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: LHFQFJWTQJNDSV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MBCAQKYUCSIGAF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.48, ALogP 3.03, HBA 10, HBD 3, PSA 169.54, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ZSAWKUOVPFYVFS-CQGITTKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 732.84, ALogP -1.96, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1ccccc1N(C(=O)c1cccs1)C(=S)OCCN1C(=O)c2ccccc2C1=O
InChIKey: CSHRIYOHVIRZGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.54, ALogP 4, HBA 7, HBD 0, PSA 76.15, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccccc1Cl
InChIKey: REQRTUQAMUXWKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.96, ALogP 4.65, HBA 6, HBD 0, PSA 66.92, QED 0.4
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: HYJRTXSYDAFGJK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CN(C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: GNOZQRKYZJSIPZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 620.64, ALogP 6.47, HBA 4, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): S=c1[nH]c2cc(Cl)cc3c2n1CCN1CCCCC31
InChIKey: BVFHTTDJIJKAGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.82, ALogP 3.89, HBA 3, HBD 1, PSA 23.96, QED 0.75
Compound (SMILES): Oc1c(F)cc(Cn2cnnc2S)cc1F
InChIKey: LSGMWEZBYJEOIT-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 243.24, ALogP 1.6, HBA 5, HBD 2, PSA 50.94, QED 0.79
Compound (SMILES): Fc1cc(F)cc(Cn2cnnc2S)c1
InChIKey: YFAXSENCLWOFHJ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.24, ALogP 1.89, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): Fc1cccc(Cn2cnnc2S)c1
InChIKey: HWHJEOYRIUYSMZ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.25, ALogP 1.75, HBA 4, HBD 1, PSA 30.71, QED 0.76
Compound (SMILES): Sc1nncn1Cc1ccccc1
InChIKey: QYEDHVIMYFBPRV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 191.26, ALogP 1.62, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Oc2cncc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: KXIFYAXVDDAFBG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.96, ALogP 5.25, HBA 6, HBD 3, PSA 104.82, QED 0.35
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-QZTJIDSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-SKF- 107260 binding to purified GPIIb/IIIa from human platelets reconstituted in liposomes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: SEJFSOMEWFABFC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: APLSVTYFWKNRKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 346-586
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.39, ALogP 4.42, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O
InChIKey: FHEJNILMQNUGJA-PWUPCCMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 778.95, ALogP 0.2, HBA 9, HBD 9, PSA 263.94, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UEVFYKFKEUHPLB-WDEDYMKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 822.96, ALogP -0.35, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2cccc(F)c2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: COBZLASCKDAQLO-MUEVBLDDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 738.59
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccc(Oc3ccccc3)cc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: GYRAJFDUKPINBP-YFHXNGTPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 812.7
Compound (SMILES): CCOc1ccccc1NC(=O)N[C@]1(C)C[C@@H](C(=O)N[C@@H](CC)B2OC3C4CC(C[C@]3(C)O2)C4(C)C)n2c1ncc(NCc1cccc(C(F)(F)F)c1)c2=O
InChIKey: DONYRDMWQYFXOI-FFUIRKMYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 764.65
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1OC
InChIKey: FTETWFLTESHTEB-NVXWUHKLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.5, ALogP 4.59, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OCCOC)cc2)Cc2c1cccc2C(F)(F)F
InChIKey: GTMGOTXHOFKPGL-WMZHIEFXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.51, ALogP 3.55, HBA 6, HBD 1, PSA 77.1, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XNARKTIFJQTZEF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 562.98, ALogP 5.86, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: IVJIXESHPJTUEG-OXJNMPFZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.43, ALogP 3.28, HBA 5, HBD 1, PSA 81.86, QED 0.73
Compound (SMILES): C[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(O)cc1
InChIKey: MHYMDSDLEMBUDI-RHSMWYFYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.45, ALogP 4.28, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: VSGGKEZDDZEDSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]pirenzepine to muscarinic receptor (M1) in rat cortex homogenates
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 959.37, ALogP 10.2, HBA 10, HBD 2, PSA 106.02, QED 0.04
Compound (SMILES): O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: JKYIDXULSOUUJY-SJRAPUSDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.59, ALogP 1.64, HBA 5, HBD 4, PSA 127.42, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BAPCQJRIYSCLRO-HFQUQZICSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE (0.63 nM) from Opioid receptor delta 1
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 746.86, ALogP -1.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XLPDJMHOTMAAOH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.38, ALogP 3.54, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PCXPLFCLERZTBF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.36, ALogP 2.82, HBA 10, HBD 2, PSA 158.31, QED 0.33
Compound (SMILES): CC1Nc2ccc(-c3coc(C#N)c3)cc2C(C)(C)O1
InChIKey: VFDZFFSGUNRXFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 268.32, ALogP 3.84, HBA 4, HBD 1, PSA 58.19, QED 0.85
Compound (SMILES): CC1(C)OC(c2ccccc2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: OZHKBSUTUNTRTF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 5.74, HBA 3, HBD 1, PSA 45.05, QED 0.64
Compound (SMILES): CC(C)C1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: JSNIBELMASXADL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 5.02, HBA 3, HBD 1, PSA 45.05, QED 0.84
Compound (SMILES): O=C(O)CC1c2cc(F)ccc2-c2ccc(F)cc21
InChIKey: HHGKBVYCWCTRCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 260.24, ALogP 3.55, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)/C=C1\c2ccccc2-c2ccc(F)cc21
InChIKey: KJHMKUBGIDIDRW-RIYZIHGNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 240.23, ALogP 3.32, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC(C)c1cccc2c1OC(C(C)C)C(=S)N2CC(=O)O
InChIKey: CLDJCRWXLDLJLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1CCc2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: MDOZEISQULHSRA-BVHUFBLSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)NCc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: UDGVOLNCHLCAFU-MLSSQTPISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 734.63
Compound (SMILES): COc1cc2nccc(O)c2cc1OC
InChIKey: QOGPNCUTXVZQSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.21, ALogP 1.96, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3s2)cc1
InChIKey: SGOXAHNOWQRUOD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): CCCCC(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: IVZDBPFZFBRDKW-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.74, ALogP 4.5, HBA 7, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): COc1c(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)ccc2c1OCO2
InChIKey: UXPCSADFQCSLNA-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 619.78, ALogP 4.94, HBA 8, HBD 0, PSA 88.62, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)c2c1OCO2
InChIKey: HOCPKTIHXWPWAJ-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 619.78, ALogP 4.94, HBA 8, HBD 0, PSA 88.62, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)c(OC)c1OC
InChIKey: YAEPOTHOJBBKFU-FTJBHMTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 635.83, ALogP 5.23, HBA 8, HBD 0, PSA 88.62, QED 0.32
Compound (SMILES): CCCCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: KZMRHIFWGDQBBK-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 591.8, ALogP 3.91, HBA 8, HBD 0, PSA 96.46, QED 0.43
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1
InChIKey: RNEHYHAJCZTRLI-RLOVBGABSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.61, ALogP 2.78, HBA 4, HBD 3, PSA 104.11, QED 0.49
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: SRLCKFGMOQLAKE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 594.6, ALogP 5.53, HBA 4, HBD 3, PSA 124.01, QED 0.14
Compound (SMILES): CC(C)(O)c1cc(-c2cccc(Cl)c2)ccc1N
InChIKey: ITEDDYPYHIHWHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.75, ALogP 3.82, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIKey: TZSPNXHHNKONFA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.5, ALogP 5.79, HBA 6, HBD 0, PSA 62.56, QED 0.55
Compound (SMILES): COC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIKey: XBKAZNZQGBKVLS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.39, ALogP 5.01, HBA 5, HBD 0, PSA 62.56, QED 0.68
Compound (SMILES): CC(=O)N1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)OC1C(F)(F)F
InChIKey: IHLKDAPZJFSCEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against progesterone receptor in alkaline phosphatase assay using human T47D breast carcinoma cell line
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.39, ALogP 4.79, HBA 4, HBD 0, PSA 53.33, QED 0.71
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)([O-])[O-])cc3)[C@H](CC(=O)[O-])C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1.[Na+].[Na+].[Na+]
InChIKey: PHDJEMPFEVTWDK-OPJPYRBUSA-K
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity for Grb2 SH2 domain
Measurement: Kd = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13