lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncoc3C)cc2)c1C
InChIKey: QWBGYBQVMDWOBH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1
InChIKey: VUGWDUAFDNEHMZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.51, ALogP 3.6, HBA 6, HBD 1, PSA 85.03, QED 0.55
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SUUFLJYOAPRJGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.02, ALogP 5.02, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: PGKICPOZCQGAHE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cccs3)cc2/C1=C/c1ccc(F)cc1
InChIKey: GIDBNTLNDUNAAM-YBEGLDIGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.39, ALogP 4.61, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cccs3)cc2/C1=C/c1ccccc1
InChIKey: JLQAHOQUHARADH-WJDWOHSUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.4, ALogP 4.47, HBA 3, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HCYPTJHXXAJQQV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 5745 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.9, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C=O)c[nH]1
InChIKey: AQJMQHHHIHGOCQ-NHTMILBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 463.58, ALogP 4.44, HBA 5, HBD 3, PSA 104.31, QED 0.39
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-FIWHBWSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: IQNTXIMXKCURDC-YBEGLDIGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCCc1c[nH]cn1
InChIKey: YXAAYDSRIGLAEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 341.86, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.69
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1ccc[nH]1
InChIKey: AAUBJZPZEKVWOC-XFFZJAGNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.25, ALogP 2.21, HBA 2, HBD 3, PSA 82.19, QED 0.72
Compound (SMILES): NC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BTAWZPFCSIBHAT-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.53, ALogP 1.92, HBA 6, HBD 5, PSA 120.08, QED 0.37
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: SDLVUSNEJGKREP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 356.88, ALogP 2.4, HBA 3, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: IHQOLDBRNQEINO-HQCZKZCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 907.18, ALogP 4.04, HBA 10, HBD 8, PSA 198.66, QED 0.07
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)c1c(-c2ccccc2)noc1C)[C@@H]1NC(C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3c(-c4ccccc4)noc3C)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: HKLUQPHPQBDWEO-FWMQMFDLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 917.13, ALogP 2.63, HBA 14, HBD 8, PSA 250.72, QED 0.07
Compound (SMILES): CCOc1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIKey: VHJMRCGUSHKFIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability of compound to inhibit binding of [3H]spiperone to human Dopamine receptor D4
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 396.31, ALogP 4.67, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: FZEKBTQTBQVMTK-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.93, ALogP 2.59, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2C[C@H]1CF
InChIKey: PGKVYLZMGOBDOJ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.91, ALogP 3.39, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN(C)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FBBVTBGGZPIBCF-MDISNIKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 2125.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: CLUUHCRTLSWYFA-XARPGLJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 2111.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: GWOUGJDOIVXMGN-VJWIUXAKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 3498.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: KPXJHZITSVHRNH-VJWIUXAKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Glucagon receptor binding measured as 50% inhibitory concentration
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 3500.91
Compound (SMILES): O=C1Nc2ccc(C(=O)c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: SPELPSFWHJLDOQ-YBEGLDIGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 315.33, ALogP 3.13, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1
InChIKey: OOIAMNFVAVSNRP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.54, ALogP 4.75, HBA 5, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): O=C1C(=O)N(CCN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: GWUIEAHZLVKSHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 383.88, ALogP 2.69, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCN(CC(=O)N2c3ccccc3CC2C)CC1
InChIKey: MPGMPOGACCSYRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: MKIYNFAWYNPOJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 5247 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.95, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCCO)cc1
InChIKey: WDXVDWRSYOFRBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 261.37, ALogP 1.2, HBA 4, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): CC(C)(O)CCSc1ccc(S(N)(=O)=O)cc1
InChIKey: QDBGFWZGJHWBLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.4, ALogP 1.59, HBA 4, HBD 2, PSA 80.39, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)cc1
InChIKey: OUYRCRDEKNDXJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 279.34, ALogP -0.51, HBA 5, HBD 2, PSA 114.53, QED 0.75
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIKey: HGHMYQHNOCBXIF-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-DCSNJQJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 by displacement of radioligand [3H]-DAGO in rat brain membrane
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)NCCCCCCc1c[nH]cn1
InChIKey: QURCOUWCDUIWNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 355.89, ALogP 3.29, HBA 3, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)CC2
InChIKey: VKTGHZRAPAQUIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 6357 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@H](OCC(=O)NO)C1
InChIKey: ISGFEZKNKFBRJF-SFYZADRCSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory concentration against Type V Adenyl Cyclase enzyme
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.3, ALogP 0.02, HBA 8, HBD 3, PSA 128.18, QED 0.54
Compound (SMILES): CC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: XMMAYOOSKOYKKV-CUYJMHBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.61, ALogP 4.83, HBA 5, HBD 3, PSA 104.31, QED 0.36
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: OLZPMHPUFDDNQS-LCYFTJDESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 281.32, ALogP 2.21, HBA 2, HBD 2, PSA 65.2, QED 0.83
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: UUTKMGHDUJEUEK-BOPFTXTBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 329.36, ALogP 3.76, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: IGEXZUWFYCYQFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Tested for inhibitory activity against dihydrofolate reductase in pneumocystis carinii
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.41, ALogP 2.41, HBA 6, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): CC1CC(C)(C)N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: IHQUTAVKEAOLLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426, ALogP 4.78, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nc4ccccc4o3)cc2)c1C
InChIKey: PYHQSADABPKIQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.5, ALogP 5.57, HBA 6, HBD 1, PSA 98.23, QED 0.38
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCCCCCC3
InChIKey: JAGIFIWFCDRBDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.46, ALogP 4.08, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)NCCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XMIJDZJXXSLMTK-YBQFQWNBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 921.2, ALogP 3.32, HBA 10, HBD 8, PSA 198.66, QED 0.06
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)NC1C(=O)NCC(O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: GXCDCTCRXPBCGV-YZCMBOKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 937.2, ALogP 2.29, HBA 11, HBD 9, PSA 218.89, QED 0.06
Compound (SMILES): O=S1(=O)Cc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JLTHLGOLANXTDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.95, ALogP 2.81, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1
InChIKey: ZIACYBMFSHANKX-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.47, ALogP 3.83, HBA 5, HBD 1, PSA 75.8, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1
InChIKey: WHSXOSCUKMNJKZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human Peroxisome proliferator activated receptor alpha using scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.49, ALogP 4.17, HBA 7, HBD 2, PSA 110.37, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCCCO)cc1
InChIKey: FDORWDSKZBVQSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 275.4, ALogP 1.59, HBA 4, HBD 2, PSA 80.39, QED 0.58
Compound (SMILES): CC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GGLGRTJZXPCWNM-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: WVYXCJHHNDTVPH-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 230.14, ALogP 2.52, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: OJJUOEKXPADXJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 220.3, ALogP 1.73, HBA 5, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1Cc1ccccc1
InChIKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1-c1ccc(Cl)cc1
InChIKey: JWNWSLQXBITNEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 3.48, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
InChIKey: VQQXEPFQMVLAHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N)c1C
InChIKey: OZDIAVKCLFSBME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.52, ALogP 4.54, HBA 5, HBD 2, PSA 98.22, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: BWTQPWDURQZRKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2sc3nc(N)nc(N)c3c2C)c1
InChIKey: HZLAEKPBPKLCAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 316.39, ALogP 2.85, HBA 7, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): O=C1COc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IYMCNOIVOYIUOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.89, ALogP 2.88, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: BHRWXSVGNMCPRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 4.54, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2ncc3ccccc32)c2ccccc2)CC1
InChIKey: QKPNJCLNLINBDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.69, ALogP 6.41, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2Cl)CC1
InChIKey: IEICVHLYUUMYCM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-LBAQZLPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCC2CCCCC21
InChIKey: WIBZNJPNKFYUFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 5847 nM (pChEMBL 5.230000019073486)
Descriptors: MW 389.97, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C(C)(C)CC2C
InChIKey: JIQPCUQFYHDNJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 440.03, ALogP 5.09, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KIXDFGLGWRVXHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.94, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnco3)cc2)c1C
InChIKey: HZFREDAEPHMBSJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCC3
InChIKey: NZUZCIKDNIBNIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.35, ALogP 2.51, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCC3
InChIKey: NQRAEWPXWWCRFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 234.33, ALogP 2.12, HBA 5, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): O=c1sc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: ITCMJTMRLFGAKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.94, ALogP 3.53, HBA 5, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2C[C@H]1CO
InChIKey: XPXUMEWYIRREDK-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 3027 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.92, ALogP 2.41, HBA 4, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): CCCC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: JBAWUHGJEUYEHL-DXBVXKBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.66, ALogP 5.61, HBA 5, HBD 3, PSA 104.31, QED 0.28
Compound (SMILES): C=CC(C)(C)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: ZTJFGNIMOPUQFL-OBDYRVMHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.7, ALogP 6.02, HBA 5, HBD 3, PSA 104.31, QED 0.2
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: YWFAGVAANFJWKQ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: ZFMJLCXLVNCIPH-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.45, ALogP 3.4, HBA 5, HBD 2, PSA 101.66, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): COc1cc(-c2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: SXUGSMNMVLHYAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 346.41, ALogP 2.86, HBA 8, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GSKCAMDFDQFBQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCOC(=O)Cc1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: LIWFGLVFRZNVLR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.42, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)nc2ccc(C)cn12
InChIKey: ORVOTRZENBOXDV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccccc32)CCN1Cc1ccc(Cl)cc1
InChIKey: QQBINOQKHPXQEW-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCCCOC(=O)Cc1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: ZMDIVQGWEPFKGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 4.2, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): O=c1oc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IQYIVLCWFWBASZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 8053 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.87, ALogP 3.07, HBA 5, HBD 0, PSA 41.62, QED 0.69
Compound (SMILES): CCOC(=O)CCc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: HXMDUJIRYYQOPX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.8, ALogP 4.15, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)sc2nc(N)nc(N)c12
InChIKey: YJQGTWXFPZUEAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.22, ALogP 4.14, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(F)c2)CC1
InChIKey: IFIIHJSXBMXLER-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COc1ccc(C(O)C(C)Oc2ccc([C@H]3O[C@H](c4ccc(OC(C)C(O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: GSWZMFDCPMPHDL-BNOKCTPTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 716.82, ALogP 7.54, HBA 11, HBD 2, PSA 123.53, QED 0.13
Compound (SMILES): CCc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: YIILQFFSXRRLJQ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.53, ALogP 3.34, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: XQTKOVOLCQFHAS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7264 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.94, ALogP 4.57, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)C(O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: ICRGHZIYDWWKSI-VOLZXVPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 507.68, ALogP 5.31, HBA 5, HBD 4, PSA 107.47, QED 0.28
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-BGERDNNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: XZXBDVWXAUGEJM-OYKVQYDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.43, ALogP 1.9, HBA 4, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): CCCN(CCC)C(=O)CCc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: QHIABRVJPAWYQN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.92, ALogP 5.24, HBA 3, HBD 0, PSA 37.61, QED 0.53
Compound (SMILES): COc1c(F)cc(C2=NC(C(=O)NO)CO2)cc1Br
InChIKey: HIIMPUWRTIBRHS-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.11, ALogP 1.25, HBA 5, HBD 2, PSA 80.15, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: NRDJIOCQFPTJAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 367.45, ALogP 3.23, HBA 3, HBD 2, PSA 77.84, QED 0.87
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2c(Cl)cccc21
InChIKey: CUILJUVWLOGVCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.34, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1CC(=O)N1CCc2ccccc21
InChIKey: JAMGASWUKANWIE-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 5839 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1
InChIKey: LCZRXFYSMJIDQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: WTFHKZSNXZRVNV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.22, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)sc2nc(N)nc(N)c12
InChIKey: DMKSLYUPVBFQGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc2ccc(-c3nn[nH]n3)cc2c1
InChIKey: MVTFABNYCADBDU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against Angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): CCCCc1nc(CO)c(Cl)n1Cc1ccc2cc(-c3nn[nH]n3)ccc2c1
InChIKey: ZCTWYUAMQBXOSD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against Angiotensin II receptor in rat smooth muscle cell preparations
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.88, ALogP 3.75, HBA 6, HBD 2, PSA 92.51, QED 0.5
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccccc32)C[C@H](C)N1Cc1ccc(Cl)cc1
InChIKey: TTZNELRVLAJFTQ-HDICACEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.95, ALogP 3.82, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[N@@+]1(C)CC(=O)N1CCc2ccccc21
InChIKey: IZWDJSXJHNPRDP-CLYVBNDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 4742 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.96, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-VQCQRNETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MKNRXBPDERAOEB-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(Br)cc(C)cn12
InChIKey: FVJQCAWMZZWVMC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.37, ALogP 5.26, HBA 3, HBD 0, PSA 37.61, QED 0.51
Compound (SMILES): CN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KHUBFFUIONROOT-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.44, ALogP 3.49, HBA 5, HBD 2, PSA 84.59, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)CCO)cc1
InChIKey: UPDXBCKJUQPWOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 265.31, ALogP -0.9, HBA 5, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCO)cc1
InChIKey: BHBPVVOUUXIZBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.34, ALogP 0.81, HBA 4, HBD 2, PSA 80.39, QED 0.6