lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyl-protein transferase type-I
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CC1C2Cc3cc(Br)c(O)c(Br)c3C1(C)CCN2Cc1ccccc1
InChIKey: DXUSWRISGSGYIE-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 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.23, ALogP 5.64, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCCCCCc1ccc(N/C=N/O)cc1
InChIKey: OKLABFVDVTVNBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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): CC1C2CC3=C(CC(=O)C=C3)C1(C)CCN2Cc1ccccc1
InChIKey: KQCFXKSRTUOXPG-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 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC(C)CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: QQOVHQPJWOEKRH-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 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 289.44, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: SHBWFWVQWMKEMZ-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 = 51.8 nM (pChEMBL 7.289999961853027)
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 (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.8, ALogP 3.83, HBA 3, HBD 2, PSA 61.07, QED 0.5
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: YROGWYNJERNPLM-OWBHPGMISA-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 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 283.32, ALogP 1.98, HBA 6, HBD 1, PSA 77.35, QED 0.47
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 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 544.46, ALogP 2.5, HBA 5, HBD 3, PSA 153.3, QED 0.41
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(cc(Br)c(O)c3Br)CC1C2C
InChIKey: QPFOXKDUCIFHJD-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.22, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CC1C2Cc3cc(I)c(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: QNODZGKKBDKGDM-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 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
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 (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.78, ALogP 4.09, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C(C2)C1C
InChIKey: FTFOZMMDMFOELO-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.49, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC1C2Cc3ccc(I)cc3C1(C)CCN2Cc1ccccc1
InChIKey: KAICFMDUDWIURZ-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 = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417.33, ALogP 5.02, HBA 1, HBD 0, PSA 3.24, QED 0.62
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 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 517.64, ALogP 3.59, HBA 6, HBD 3, PSA 130.95, QED 0.29
Compound (SMILES): CC1C2Cc3ccc(O)c(Cl)c3C1(C)CCN2Cc1ccccc1
InChIKey: JSDXTXZRFYDVPE-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 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.88, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)(C)[C@H](NC[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SWMJHZDPPZYMMV-DOADOZAASA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.66, ALogP 0.04, HBA 7, HBD 6, PSA 167.85, QED 0.23
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CC1C2Cc3cc(Cl)c(O)c(Cl)c3C1(C)CCN2Cc1ccccc1
InChIKey: VRJDMOMOIGTKNV-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.33, ALogP 5.42, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1C2Cc3cc(Br)c(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: NSACQIZSURMXBW-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(O)c(Br)c3C1(C)CCN2Cc1ccccc1
InChIKey: WHEMVNOXXPKYIS-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(Br)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RFIKUGPYXNCFAU-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.33, ALogP 5.17, HBA 1, HBD 0, PSA 3.24, QED 0.7
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: 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 = 6160 nM (pChEMBL 5.210000038146973)
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: 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 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 659.88, ALogP 2.3, HBA 6, HBD 6, PSA 175.17, QED 0.1
Compound (SMILES): CC1C2Cc3ccc(NS(C)(=O)=O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: PBEYSGZDOQLDOT-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.55, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(N/C=N/O)cc1
InChIKey: BQPCBRFOSWMALO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human Cytochrome P450 2D6
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), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 3.51, HBA 6, HBD 1, PSA 77.35, QED 0.65
Compound (SMILES): CC1C2Cc3ccc(N)cc3C1(C)CCN2Cc1ccccc1
InChIKey: NHASLWXLZLGRMJ-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 306.45, ALogP 3.99, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CN1CCN(c2ncccn2)CC1
InChIKey: WVAKMWHEKNXRHK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 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 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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 9720 nM (pChEMBL 5.010000228881836)
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 (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 12920 nM (pChEMBL 4.889999866485596)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
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), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
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), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 10920 nM (pChEMBL 4.960000038146973)
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: 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 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 631.86, ALogP 3.38, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: WDCUHHNJZSWUFN-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 491.5, ALogP 5.72, HBA 7, HBD 0, PSA 76.11, QED 0.23
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 (Ile100) 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.43, ALogP 1.29, HBA 4, HBD 1, PSA 90.34, QED 0.65
Compound (SMILES): CCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: LWFWQJKYEBHEMQ-SCOSXOCCSA-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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): CCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: PLEKDXMCIUMEEJ-NRZBWZRZSA-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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 629.89, ALogP 5.28, HBA 5, HBD 5, PSA 117.55, QED 0.11
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: 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 = 2940 nM (pChEMBL 5.53000020980835)
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: 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 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
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: 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 = 2270 nM (pChEMBL 5.639999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: In vitro binding affinity of compound against dopamine neuronal Dopamine receptor D1
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 16100 nM (pChEMBL 4.789999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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(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 > 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: 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 = 4820 nM (pChEMBL 5.320000171661377)
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: 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 = 2630 nM (pChEMBL 5.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against Thrombin
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against Thrombin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity of compound against neuronal Dopamine receptor D2
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity of compound against neuronal Dopamine receptor D2
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 6665 nM (pChEMBL 5.176000118255615)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=CC(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: QIHJVAFQIZXEHC-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.37, ALogP 4.45, HBA 4, HBD 0, PSA 48.42, QED 0.41
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.38, ALogP 4.24, HBA 4, HBD 1, PSA 51.58, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: KTLCBCNCYPCXHN-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 413.47, ALogP 5.59, HBA 5, HBD 0, PSA 57.65, QED 0.32
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.53, ALogP 2.69, HBA 4, HBD 1, PSA 90.34, QED 0.47
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(ccc(O)c3Br)CC1C2C
InChIKey: DOUQADGXCVUBSK-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
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: Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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(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 > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P61169
Assay: Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spiperone in rat striatal membranes
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against Thrombin
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 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 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
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: 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 = 4600 nM (pChEMBL 5.340000152587891)
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: 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 = 2300 nM (pChEMBL 5.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: 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 = 7190 nM (pChEMBL 5.139999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8