lovingscience/chembl-v37-raw-activities huggingface dataset:
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.51, ALogP 1.72, HBA 6, HBD 3, PSA 130.95, QED 0.51
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
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), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.48, ALogP 2.68, HBA 3, HBD 2, PSA 93.14, QED 0.63
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclinA using histone H1 as substrate incubated for 30 mins in presence of gamma[32P]ATP by phosphoimaging analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): Cc1ccccc1/N=C/NO
InChIKey: JHMFRQRLRFFSIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 206.29, ALogP 3.17, HBA 2, HBD 2, PSA 44.62, QED 0.34
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 Y188L reverse transcriptase.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 330.37, ALogP 2.17, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(O)c(F)c3)n[nH]2)cc1
InChIKey: QVUJFGWIMPTAEH-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.36, ALogP 2.31, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CC(C)CCC=C(C)C
InChIKey: DUQKWXIFKLCNNB-XUTLUUPISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.5, ALogP 5.1, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): ON/C=N/c1ccc(Cc2ccccc2)cc1
InChIKey: DLGSCKSKWYCGOZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.92, HBA 2, HBD 2, PSA 44.62, QED 0.48
Compound (SMILES): CCC(C)c1ccc(N/C=N/O)cc1
InChIKey: AZLFXTDKWCBSKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 3.03, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): CC(C)c1ccc(N/C=N/O)cc1
InChIKey: XQHGYIOMSIVJMT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.24, ALogP 2.64, HBA 2, HBD 2, PSA 44.62, QED 0.32
Compound (SMILES): CCCCc1ccccc1/N=C/NO
InChIKey: AXRLOUATLDLSKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 192.26, ALogP 2.67, HBA 2, HBD 2, PSA 44.62, QED 0.43
Compound (SMILES): CCc1ccc(N/C=N/O)cc1
InChIKey: MBDCLNRSFGFOLO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.21, ALogP 2.08, HBA 2, HBD 2, PSA 44.62, QED 0.31
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CC
InChIKey: NNADEQPEAWEFMV-WYMLVPIESA-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 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CCCCCCc1ccc(N/C=N/O)cc1
InChIKey: OKLABFVDVTVNBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.32, ALogP 3.64, HBA 2, HBD 2, PSA 44.62, QED 0.24
Compound (SMILES): CCCOc1ccc(N/C=N/O)cc1
InChIKey: XTFQDUYGGZGGLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 2.3, HBA 3, HBD 2, PSA 53.85, QED 0.33
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: SHBWFWVQWMKEMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 287.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#Cc1ccc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c1F
InChIKey: OZXHOQRXBCCXFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.8, ALogP 3.83, HBA 3, HBD 2, PSA 61.07, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMLPWAJJCNDIFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.46, ALogP 2.5, HBA 5, HBD 3, PSA 153.3, QED 0.41
Compound (SMILES): Fc1cc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: FSXKIIYITCFGGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.78, ALogP 4.09, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LMWHPBOLIPWZHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 545.69, ALogP 4.71, HBA 6, HBD 3, PSA 130.95, QED 0.26
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KSEAIZPIWZKAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.64, ALogP 3.59, HBA 6, HBD 3, PSA 130.95, QED 0.29
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN=C(N)N
InChIKey: WAHKMUICBRJFMX-OFDPWWLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 673.9, ALogP 2.69, HBA 6, HBD 6, PSA 175.17, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N
InChIKey: MQURKRNLYQXFFB-DJFGLJRMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 659.88, ALogP 2.3, HBA 6, HBD 6, PSA 175.17, QED 0.1
Compound (SMILES): CCCCc1ccc(N/C=N/O)cc1
InChIKey: BQPCBRFOSWMALO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 192.26, ALogP 2.86, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): Cc1ccc(N/C=N/O)cc1
InChIKey: YXBJKUHHCYVRFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 1.82, HBA 2, HBD 2, PSA 44.62, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(N/C=N/O)cc1
InChIKey: PDFBPLZTOXIMKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 2.81, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): CC1C2Cc3ccc(Cl)cc3C1(C)CCN2Cc1ccccc1
InChIKey: SFRKZPDHORQPCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 325.88, ALogP 5.06, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KMNBNUGURPHYQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.58, ALogP 3.08, HBA 6, HBD 3, PSA 130.95, QED 0.34
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc(OC)cc1
InChIKey: OLFPSPKYBVMMQN-KNTRCKAVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.4, ALogP 3.51, HBA 6, HBD 1, PSA 77.35, QED 0.65
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CN1CCN(c2ncccn2)CC1
InChIKey: WVAKMWHEKNXRHK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.43, ALogP 2.5, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YSQGAWYUGWZHJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IHHGZOFOCNKNJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.44, ALogP 3.66, HBA 3, HBD 2, PSA 93.14, QED 0.35
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ITLJIHVUECOAHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.5, ALogP 0.85, HBA 5, HBD 3, PSA 153.3, QED 0.54
Compound (SMILES): CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCc2ccccc2)C1C
InChIKey: SIPQNIXMNBZWJF-BMRADRMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.37, ALogP 3.53, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CN(C)c1cc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: CTKOUWBTBJGZKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.86, ALogP 4.02, HBA 3, HBD 2, PSA 40.52, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SPYRSDPWOHNRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.55, ALogP 2.26, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): CC(C)N1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: ZQYURDSEXOLQFN-LBAQZLPGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 451.52, ALogP 2.22, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-JGCGQSQUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Affinity for human Cathepsin K
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): COCCN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: YRCROVCKXYLDOZ-LBAQZLPGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.52, ALogP 1.46, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: WWJXDXQVSFLZSC-AMVUTOCUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 513.59, ALogP 3.05, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KFSSAMTWPDRZDV-GEVKEYJPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.62, ALogP 3.44, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: JLDMZWPPTDNQSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.75, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: NQWDFBBAJJYDSQ-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 802.11, ALogP 4.69, HBA 9, HBD 4, PSA 161.52, QED 0.05
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C
InChIKey: FSWKVLMGGQICRS-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the ferret plasma renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 800.14, ALogP 5.06, HBA 9, HBD 4, PSA 141.7, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN
InChIKey: GIWCVQDGNZZDBH-NRZBWZRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 645.89, ALogP 3.77, HBA 6, HBD 5, PSA 136.79, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN
InChIKey: JWKZUHLNUALVKF-BILYYPNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 631.86, ALogP 3.38, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1F
InChIKey: YHRQSPRSRROVMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.29, ALogP 3.42, HBA 3, HBD 3, PSA 66.38, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CQUJZEQUHHZTCE-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.43, ALogP 1.29, HBA 4, HBD 1, PSA 90.34, QED 0.65
Compound (SMILES): CCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CDDDLQKCTZLWOO-VWLXIYMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
Compound (SMILES): CCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: RAQHSHLMSQNSCD-MHLPLALOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(Cc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KYIOYAKHUFJXLN-BBMPLOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 499.57, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QWVJRKGNFJDYCV-NLZCNWLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 729.02, ALogP 5.56, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccncn4)CC3)c[nH]2)cc1
InChIKey: FLGOCJKEWNMJFU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIKey: FHPIXVHJEIZKJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity of compound against neuronal Dopamine receptor D2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.42, ALogP 3.1, HBA 5, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OLTKQQCJTXLOCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.39, ALogP 3.31, HBA 3, HBD 2, PSA 93.14, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN
InChIKey: GUNHQPMCOVAHRW-FAYBPJRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 617.84, ALogP 2.99, HBA 6, HBD 5, PSA 136.79, QED 0.22
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LLMLRHVEMYYZCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.57, ALogP 2.73, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: GJAYJBGLRYDTKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 354.86, ALogP 2.88, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: MSJYXZAZPCPYHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.77, ALogP 3.09, HBA 3, HBD 2, PSA 47.28, QED 0.63
Compound (SMILES): CCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OFVHDSOAQAUFLU-QGTZXBLKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N
InChIKey: JKPQHPCPKZZQGD-NRZBWZRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 644.9, ALogP 4.36, HBA 5, HBD 5, PSA 146.07, QED 0.11
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDLKMAMWNGKRDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.62, ALogP 3.68, HBA 4, HBD 3, PSA 105.17, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LBMKZFWUAJMQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.51, ALogP 2.05, HBA 4, HBD 3, PSA 105.17, QED 0.43
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: GTJWRWANTXNWBO-QNGOZBTKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 474.54, ALogP 3.02, HBA 5, HBD 3, PSA 147.41, QED 0.23
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: ZGTXQBGGQAQPFQ-RGEXLXHISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.47, ALogP 4.01, HBA 3, HBD 2, PSA 87.25, QED 0.37
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1
InChIKey: FPDIERBPQFAFSI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity of compound against histamine H1 neuronal receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.44, ALogP 2.62, HBA 6, HBD 2, PSA 51.1, QED 0.84
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)([O-])CC1
InChIKey: LJVNYCDXBXGQIK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity of compound against histamine H1 neuronal receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 328.44, ALogP 3.45, HBA 5, HBD 1, PSA 50.69, QED 0.6
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4cnccn4)CC3)c[nH]2)cc1
InChIKey: GRRGOFXERNJCAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccncc4)CC3)c[nH]2)cc1
InChIKey: KUSCFKVIWPJIJJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ANRWUQYPFUCZJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.32, ALogP 1.95, HBA 3, HBD 2, PSA 93.14, QED 0.75
Compound (SMILES): OCC(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: RVEUDTXJLDUWSX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for its ability to inhibit Endothelin A receptor induced arachidonic acid release(AARA) in rabbit renal artery vascular smooth muscles.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 4.24, HBA 4, HBD 1, PSA 51.58, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SACCZZLFGLLLQC-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.53, ALogP 2.69, HBA 4, HBD 1, PSA 90.34, QED 0.47
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNANFQPOYFCJCL-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.71, ALogP 4.77, HBA 7, HBD 1, PSA 112.46, QED 0.17
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JCGFMDYUWUGHIA-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.66, ALogP 3.65, HBA 7, HBD 1, PSA 112.46, QED 0.19
Compound (SMILES): Cc1cc(C)[n+](CC(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OEOGQTJBOJMWOF-JRUHLWALSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.45, ALogP -0.53, HBA 6, HBD 1, PSA 111.29, QED 0.75
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XTOWVOYCGBUQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.68, ALogP 3.84, HBA 5, HBD 3, PSA 153.3, QED 0.34
Compound (SMILES): Oc1ccc(OCCNCc2ccccc2)cc1
InChIKey: JADOYZZQMNOBML-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Oc1ccccc1OCCNCc1ccccc1
InChIKey: VNAZBTWTBGIYND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: PKYREBDGJZHJCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(C(=O)N3CCCC3)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: YBUJQSNTDFNXDV-HKWRFOASSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.48, ALogP 2.94, HBA 4, HBD 2, PSA 107.56, QED 0.35
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PXSLMYHLBGCUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.6, ALogP 0.84, HBA 8, HBD 3, PSA 165.09, QED 0.41
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WUJXGKXRBICUAV-XVBNZNTOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 573.7, ALogP 1.63, HBA 8, HBD 2, PSA 157.46, QED 0.32
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HMNRJQACWFPADD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 489.6, ALogP 1.99, HBA 5, HBD 3, PSA 139.31, QED 0.44
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4cccnc4)CC3)c[nH]2)cc1
InChIKey: DDCGYKUGMMDSDD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)OC
InChIKey: SBWRMVHLCTUOFV-TWYVYPARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 831.08, ALogP 1.66, HBA 9, HBD 8, PSA 265.87, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)OC
InChIKey: WOIBVWASKSGEPH-GXHJSZMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 888.13, ALogP 0.77, HBA 10, HBD 9, PSA 294.97, QED 0.03
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FTNUZRDDAOIITI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.56, ALogP 2.56, HBA 4, HBD 3, PSA 105.17, QED 0.37
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LZIKUILLMMHFGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.62, ALogP 2.72, HBA 5, HBD 3, PSA 153.3, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JOUYEJJBEXLCIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 543.57, ALogP 2.21, HBA 5, HBD 3, PSA 153.3, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MDUXLJBLSCYABB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.61, ALogP 3.03, HBA 6, HBD 2, PSA 118.92, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XOOZNEGCUFXTCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.45, ALogP 0.86, HBA 3, HBD 2, PSA 93.14, QED 0.79
Compound (SMILES): Cc1c2c(=O)oc3ccccc3c2nn1-c1ccccc1
InChIKey: VJSRCIFAUSKZHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDMYZFRVIZYUDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.68, ALogP 2.2, HBA 8, HBD 3, PSA 165.09, QED 0.28
Compound (SMILES): CCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: NQMAHXMEWUKPTA-MHLPLALOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine opioid receptor delta 1 on crude membrane fractions obtained from the whole rat brain (minus cerebellum)
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccccc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FTPLYSHCUYNBIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZDEPJYLFONWDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 579.72, ALogP 3.85, HBA 5, HBD 3, PSA 139.31, QED 0.25
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XDOWPILISZBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 551.67, ALogP 3.34, HBA 5, HBD 3, PSA 139.31, QED 0.29
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)c[nH]2)cc1
InChIKey: RGUPPVFDUJOBQL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CWXWTZMEXCOEBB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 1, PSA 90.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UQUIVNVAMPCBLJ-SJEOTZHBSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.52, ALogP 0.83, HBA 6, HBD 1, PSA 111.29, QED 0.63