lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: YUJQHSDKOOGQRR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.45, ALogP 7.57, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1c(Cl)cccc1Cl
InChIKey: UJKDXGDSNOCPJP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.45, ALogP 7.57, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1)c1ccccc1Cl
InChIKey: KJWKJEQJUAQMMJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471, ALogP 6.91, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): Cc1ccc(CCN)cc1
InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3cccc([N+](=O)[O-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RAEHLIVJXCOVLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.86, ALogP 4.37, HBA 7, HBD 0, PSA 101.7, QED 0.33
Compound (SMILES): C[S+]([O-])c1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: ZRJYUYCGVMDHOG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.65, ALogP 6, HBA 3, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LWTPUALMLDLRFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.87, ALogP 4.16, HBA 6, HBD 1, PSA 95.86, QED 0.6
Compound (SMILES): CCN1c2ncc(NCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ACQRUGOIBSSJOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: VCEHMGKRQOWBCE-KNTRCKAVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 56800 nM (pChEMBL 4.25)
Descriptors: MW 361.39, ALogP 3.21, HBA 7, HBD 2, PSA 97.58, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(F)cc1
InChIKey: PMIPVYUBFZZBSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 230.24, ALogP 3.28, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: YVMOAVJHQOOGCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.39, ALogP 2.58, HBA 6, HBD 0, PSA 85.5, QED 0.38
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: DFPRBHBHDSZUJQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.65, ALogP 6.98, HBA 3, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): COc1ccc(C2C=CNC=C2)cc1
InChIKey: PAFICVZRCHVRHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 187.24, ALogP 2.41, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1
InChIKey: KJVQIZVWVHDENK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1C
InChIKey: YIYITFPXCQENSL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.61, ALogP 6.88, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: ANLNFRWXCULLSI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466.58, ALogP 6.27, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: LMBPTRXCFXWLRW-ZYIGOEBISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 976.1, ALogP 4.45, HBA 10, HBD 8, PSA 260.75, QED 0.04
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCOCC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: QHESHAOBGKRAPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.43, ALogP 6.66, HBA 6, HBD 1, PSA 70.41, QED 0.31
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: PGICMOMWBVXUKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.4, ALogP 2.44, HBA 6, HBD 0, PSA 85.5, QED 0.51
Compound (SMILES): CCN1c2ncc(C[S+]([O-])c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PJHNLYXCFFTMJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.93, ALogP 4.19, HBA 5, HBD 0, PSA 72.39, QED 0.46
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])c(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: KAZIWSBVZDUBAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.85, ALogP 4.11, HBA 6, HBD 0, PSA 85.5, QED 0.32
Compound (SMILES): CCN1c2ncc(COc3cc[n+]([O-])c(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: OHJHLJNZRORZMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.88, ALogP 3.4, HBA 6, HBD 0, PSA 85.5, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)cc1OC
InChIKey: JWOGKNZMXNLJDJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 6.28, HBA 4, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.96, ALogP 3.88, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: IRDROVAEOXLNCZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 6.28, HBA 4, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCC4(C=CCCC4)Cc4ccccc43)cc2)c1
InChIKey: FKKQVDLSFNPSNB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1
InChIKey: HLCGWRVWUAIGDE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In vitro inhibitory concentration against [3H]AVP binding to cloned human vasopressin receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.58, ALogP 6.57, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1
InChIKey: ITDDXQSXMTUIFM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.47, ALogP 2.92, HBA 8, HBD 2, PSA 130.13, QED 0.31
Compound (SMILES): O=C(NO)C(CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: XYVVUCAHUUIYFV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.48, ALogP 2.95, HBA 6, HBD 3, PSA 113.42, QED 0.29
Compound (SMILES): O=C(NO)C(CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: QYMKPTMAFMKKTC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 444.49, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O
InChIKey: OPTQBHLRSXBIHD-JTCWOHKRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.39, ALogP 5.2, HBA 2, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1C(=O)OC
InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.26, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1-c1ccccc1
InChIKey: WNAFVJVEADYQAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 212.25, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CCCC1C(C(=O)OCC)=C(C)N=C(C)/C1=C(\O)OC
InChIKey: FCFUFMMLEUYHMD-OWBHPGMISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 281.35, ALogP 3.13, HBA 5, HBD 1, PSA 68.12, QED 0.62
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: CUHAMGYOMBKPLA-HTXNQAPBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.49, ALogP 4.51, HBA 6, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: CVDJCAGQJXAZJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-dependent fibroblast cell proliferation
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 532.48, ALogP 6.58, HBA 6, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccccc1
InChIKey: DRIXPIWDZOXGSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.33, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1C2
InChIKey: BXNXEXWOZMNHST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 3.43, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)O
InChIKey: MAPZJPJBJUUXOV-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.6, ALogP 4.27, HBA 3, HBD 3, PSA 102.5, QED 0.44
Compound (SMILES): Oc1[nH]c(Nc2cccc(CCl)c2)nc2ncnc1-2
InChIKey: ZSUCVWIKTOESCJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 275.7, ALogP 2.49, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): CCN1c2ncc(COc3ccnc(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: BIKSKZHGVCCQDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.85, ALogP 4.87, HBA 6, HBD 0, PSA 71.45, QED 0.51
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VGAPHGIXAQRVAL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 464.91, ALogP 3.7, HBA 7, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(NO)C(CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: YMFBAKCSKQKFMX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.48, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PRCRNUDMWULKSO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.46, ALogP 3.05, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): Oc1[nH]c(Nc2cccc(Br)c2)nc2ncnc1-2
InChIKey: BUNAHRVWOLPOOR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): COc1ccccc1CCN
InChIKey: WSWPCNMLEVZGSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4ncnc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: KGODUAGFSYIJQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): CCN1c2ncc(CSc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: AHAQASQWEHMCHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.92, ALogP 4.57, HBA 6, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): CCN1c2ncc(CSc3ncccn3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RBFYUIXVWQHOIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.91, ALogP 3.96, HBA 7, HBD 0, PSA 75.11, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: KSLUOGMHCJCRLQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.58, ALogP 5.15, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C
InChIKey: YUYXLIRWRFFNDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 425.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1
InChIKey: KFTWEWMQNRZZNL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.51, ALogP 3.09, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NUEXSSWTCJYNJY-DKTYTTGXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.47, ALogP 1.53, HBA 6, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CCN1c2ncc(CCc3ccc(C)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: BQBWWNAFFFKTGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AWDZLFOJMUGNPS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4nncc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HHTVAFPSLHBBQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: VVZTYGQJDUUATC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COCC[C@@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@H](N)CS
InChIKey: GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CSC[C@H](NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1)C(=O)O
InChIKey: DJVTZQIKKLGURV-APWZRJJASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 2.25, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CSC[C@H](NC(=O)c1cccc(CNC(=O)[C@@H](N)CS)c1)C(=O)O
InChIKey: JZIGXZZPWWRUQY-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Ras Farnesyltransferase from Burkett's lymphoma.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.48, ALogP 0.11, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)cc2)nc2ncnc1-2
InChIKey: AUUBSEVTDIKILH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CCN1c2ncc(CCc3nccs3)cc2C(=O)N(C)c2cccnc21
InChIKey: DFMUPSGOWRYRPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.46, ALogP 3.47, HBA 6, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3cncnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: CCLSSWNMCMQYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 2.8, HBA 6, HBD 0, PSA 75.11, QED 0.71
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: FLSSHCYZWNMCNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.46, ALogP 3.71, HBA 5, HBD 0, PSA 62.22, QED 0.7
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: UJQMNATWMMSTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WIYBIQZLIVGWQF-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YWBHFKDQAJYPNQ-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KGHGMUBHFANXGE-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): C=C1CN2C3CC[C@@H]2C[C@H](c2ccc(C)cc2)C13
InChIKey: BMNNHOAPHMYHIH-NUWOQIAWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C1CN2C3CC[C@@H]2C[C@H](c2ccc(F)cc2)C13
InChIKey: QDDIKUPXWGQLSU-SIUPQYRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.3, ALogP 2.34, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZUTDXMWCWXDNNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 607.78, ALogP 4.97, HBA 5, HBD 3, PSA 139.31, QED 0.22
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: UQRUMRPDWSULKH-FTRSABFQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human Tachykinin receptor 2
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 776.93, ALogP -1.42, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: IYUMVJRSMWTARL-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human Tachykinin receptor 2
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 794.92, ALogP -1.29, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2ccccc12
InChIKey: UEBHINCCWHIGGV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.27, ALogP 6, HBA 3, HBD 0, PSA 39.19, QED 0.32
Compound (SMILES): COC(=O)C(c1ccc(OC)c(OC)c1)c1c2ccccc2nc2ccccc12
InChIKey: WBBHMOSIDJLELA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.44, ALogP 4.71, HBA 5, HBD 0, PSA 57.65, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N
InChIKey: IZMSONITVUCTGM-YOCHMOBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 701.96, ALogP 3.47, HBA 6, HBD 6, PSA 175.17, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN=C(N)N
InChIKey: UTUKQPRASMNYAZ-VUCSIJDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 687.93, ALogP 3.08, HBA 6, HBD 6, PSA 175.17, QED 0.09
Compound (SMILES): CC1C2Cc3ccc(F)cc3C1(C)CCN2Cc1ccccc1
InChIKey: GMSWWAYLXZJZCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 309.43, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FIFVREOXYOMDRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1C2
InChIKey: IAFRIOJGEFDYRR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 292.38, ALogP 4.59, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC1C2Cc3ccc(N(C)C)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RWYOXWWPQFYBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 334.51, ALogP 4.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@@](O)(c2ccc(Cl)cc2)CN43)cc1
InChIKey: JGWXNVMXDBFNMX-KRCSLNALSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.89, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PWMZELMNQWYTKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.51, ALogP 1.72, HBA 6, HBD 3, PSA 130.95, QED 0.51
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)c1c2ccccc2nc2ccccc12
InChIKey: DRTRYUZPVGYJKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.83, ALogP 5.35, HBA 3, HBD 0, PSA 39.19, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HFTFJBLJTRFWQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): COC(=O)C(c1ccc(OC)cc1)c1c2ccccc2nc2ccccc12
InChIKey: KBQGRULKAIRHCV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.41, ALogP 4.7, HBA 4, HBD 0, PSA 48.42, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CJBNLJHOUGIMOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1C2
InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.21, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YCSBVOCZVLDJBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-BBIVZNJYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(ccc(O)c3Cl)CC1C2C
InChIKey: ANYMEULZKDXDHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 using [3H]- DTG as radioligand
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.88, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCN1c2ncc(COc3ccc(F)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SDHDKVPVUDEWQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.85, ALogP 4.6, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): CCCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: NNVVSGWWTGEBHR-MZHVJRFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 743.05, ALogP 5.96, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(Br)cc3CC1C2C
InChIKey: YTONQGWHDGBSSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 using [3H]- DTG as radioligand
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SINPIQWXFZMJME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.48, ALogP 2.68, HBA 3, HBD 2, PSA 93.14, QED 0.63
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN
InChIKey: URDIVXMIMXHFKE-WJKFXGJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 560.78, ALogP 3.87, HBA 5, HBD 4, PSA 107.69, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)(C)C
InChIKey: VSJRZQRFGNBQRA-IVAOSVALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.75, ALogP 1.61, HBA 8, HBD 4, PSA 113.76, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)CC1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-JZIDCSOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC analysis
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CCN1c2ncc(COc3ccccc3F)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VTGDAYQXDQQVAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.85, ALogP 4.6, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Cc1ccccc1/N=C/NO
InChIKey: JHMFRQRLRFFSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 1.63, HBA 2, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): CCCCc1ccc(C)c(N/C=N/O)c1
InChIKey: BLIJUBJTRKESFI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 206.29, ALogP 3.17, HBA 2, HBD 2, PSA 44.62, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1
InChIKey: RSDHVIKBVVEOQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.5, ALogP 5.27, HBA 5, HBD 5, PSA 142, QED 0.21
Compound (SMILES): CCN1c2ncc(COc3cccc(O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ULBJEZHPUJEVCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3ccccc3O)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: DEISFYWLJQPQHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1
InChIKey: QPKLKELWAIIBCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 469.55, ALogP 3.27, HBA 6, HBD 4, PSA 147.04, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
InChIKey: NBWQLTANUJBFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 407.48, ALogP 1.84, HBA 6, HBD 4, PSA 147.04, QED 0.49
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(O)c3)n[nH]2)cc1
InChIKey: PVLOKYREDKFWTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 330.37, ALogP 2.17, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
InChIKey: WMUSBRFXXCFZTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 344.4, ALogP 2.48, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): Nc1ccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1
InChIKey: QFLOEOVVFKHAFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 329.39, ALogP 2.05, HBA 5, HBD 4, PSA 126.89, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(O)c(F)c3)n[nH]2)cc1
InChIKey: QVUJFGWIMPTAEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.36, ALogP 2.31, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(Br)cc3)[nH]n2)cc1
InChIKey: OMCNPZUKTXGTFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.27, ALogP 3.23, HBA 4, HBD 3, PSA 100.87, QED 0.63