lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(Cc1ccc(O)cc1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: PUCADAMLFOYUIP-ZHACJKMWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.35, ALogP 2.44, HBA 4, HBD 3, PSA 78.79, QED 0.77
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DTSCCJHFAUDOKV-ATVHPVEESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 2.44, HBA 4, HBD 3, PSA 78.79, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PFCZHZXBHLCYQX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 518.61, ALogP 4.87, HBA 7, HBD 1, PSA 99.39, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AAVLZBRYSUDDNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.37, ALogP 6.05, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): CCCCCc1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MKHRIWOFCWQUPT-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 313.49, ALogP 5.61, HBA 2, HBD 1, PSA 35.25, QED 0.45
Compound (SMILES): CCCCCc1cc(C#N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MGLIKSZSFISFMY-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.48, ALogP 5.9, HBA 2, HBD 0, PSA 33.02, QED 0.51
Compound (SMILES): CCCCCc1cc(NC(=O)OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: SAKDMMKLUSBZCX-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.52, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCc1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: VLGXPMQVNFFWTM-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.58, ALogP 5.4, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CCCCCc1cc(NC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: NSXPHGOSDJTOEQ-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.51, ALogP 5.52, HBA 2, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): CC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: CNUCPBTXDKEBIW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.51, ALogP 7.45, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CC(C)(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: KBKVJQZJTBJJNV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 559.48, ALogP 7.2, HBA 5, HBD 1, PSA 51.16, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: In each well of a 384-well plate, 1 nM-1.5 nM of wild type NTRK1 enzyme (BPS Bioscience; 40280) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1-2 μM CSKtide (Tuft's University or Anaspec; FITC-AHA-KKKKD DIYFFFG-NH2) and 1 mM ATP at 25° C. for 60 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccc(F)cc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: FCIKZMFOAYONPP-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 554.96, ALogP 0.58, HBA 8, HBD 6, PSA 174.65, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2c(F)c(F)c(F)c(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: YLEWMFZCDABEJQ-YMIMNWNHSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 626.92, ALogP 1.14, HBA 8, HBD 6, PSA 174.65, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccc3ccccc3c2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: WHPFGMOORBAZNU-NJCSLYTNSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 587.03, ALogP 1.6, HBA 8, HBD 6, PSA 174.65, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(Cl)c2Cl)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: ICUJUZRHCMTETQ-CUEFYDLDSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 605.86, ALogP 1.75, HBA 8, HBD 6, PSA 174.65, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: BUJIHQWREQGHTK-CUEFYDLDSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 572.95, ALogP 0.72, HBA 8, HBD 6, PSA 174.65, QED 0.24
Compound (SMILES): O=C(CF)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: GKUUIJYNUIUVCX-ZBHGDPRWSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.94, ALogP 0.67, HBA 8, HBD 6, PSA 174.65, QED 0.22
Compound (SMILES): O=C(CCl)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: JPHKVUJYVHGLIV-ZBHGDPRWSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 607.39, ALogP 0.94, HBA 8, HBD 6, PSA 174.65, QED 0.2
Compound (SMILES): O=C(NC[C@@H](O)[C@H](O)[C@@H]1O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@H](O)[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIKey: LBBKZWKBMKYBBK-MVNCLJTBSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 716.07, ALogP 1.47, HBA 11, HBD 6, PSA 234.86, QED 0.11
Compound (SMILES): CS(=O)(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: ZVQONGLSUNQOPH-MBSMGJJXSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 609, ALogP 0.14, HBA 9, HBD 6, PSA 191.72, QED 0.2
Compound (SMILES): COCC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: VJRVAQNNKVCBSA-UTCRMSHQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 602.97, ALogP 0.35, HBA 9, HBD 6, PSA 183.88, QED 0.2
Compound (SMILES): O=C(CC1CC1)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: OWCIZURIWHUHMS-UARWJXSSSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 613.01, ALogP 1.5, HBA 8, HBD 6, PSA 174.65, QED 0.21
Compound (SMILES): O=C(CC1CCC1)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: HNQYTPFVKKLYSN-MVNCLJTBSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 627.04, ALogP 1.89, HBA 8, HBD 6, PSA 174.65, QED 0.21
Compound (SMILES): O=C(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COCc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: CBCBEKSYUWIKNA-SVMGARHNSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 907.32, ALogP -0.4, HBA 16, HBD 11, PSA 312.72, QED 0.08
Compound (SMILES): O=C(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CCO[C@H](COCc4ccc(-c5ccccc5)cc4)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: WUEDKSVPMHRYPJ-SVMGARHNSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 872.87, ALogP -1.05, HBA 16, HBD 11, PSA 312.72, QED 0.08
Compound (SMILES): NC1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
InChIKey: GHCCRBAXZVOAEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 332.28, ALogP 3.37, HBA 4, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CN1CCc2sc3nc(C(=O)Nc4ccc(F)cc4)c(N)cc3c2C1
InChIKey: CDSMNRLPPYSOGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.43, ALogP 3.26, HBA 5, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1
InChIKey: LYSQKWDUPSIMCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 3, PSA 126.13, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSC(C)C(=O)NCc3ccccc3Cl)n2)cc1
InChIKey: UGGYRZIPPNMWNE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.98, ALogP 4.1, HBA 7, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1
InChIKey: SEBVWAFSMXRBNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.44, ALogP 1.93, HBA 11, HBD 3, PSA 137.75, QED 0.56
Compound (SMILES): O=C1Nc2cc3c(O)c(O)ccc3c3c4c(cc1c23)OCO4
InChIKey: HFKRLWMLZBJSAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.25, ALogP 2.7, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): O=C1Nc2cc3c(O)cc(O)cc3c3c4c(cc1c23)OCO4
InChIKey: JNFXAXHKAHFZJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.25, ALogP 2.7, HBA 5, HBD 3, PSA 88.02, QED 0.55
Compound (SMILES): O=C1Nc2cc3ccc(O)cc3c3c4c(cc1c23)OCO4
InChIKey: XCYLMCOZDQCDRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.25, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1C
InChIKey: PXEFALHTNGHZOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 307.31, ALogP 3.32, HBA 4, HBD 0, PSA 48, QED 0.65
Compound (SMILES): CN1C(=O)c2cc3c(c4c2c1cc1c(O)cccc14)OCO3
InChIKey: YGGZYLOHVWRYSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 293.28, ALogP 3.02, HBA 4, HBD 1, PSA 59, QED 0.65
Compound (SMILES): O=C1Nc2cc3ccccc3c3c(O)c(O)cc1c23
InChIKey: OGPSTCSVRVIXHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 251.24, ALogP 2.97, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(OC(F)(F)F)cc1
InChIKey: UMPLJMWEIIAGEJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 410.78, ALogP 5.48, HBA 4, HBD 0, PSA 55.57, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(C#N)cc1
InChIKey: NGXQUUIQUUBRHV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 351.79, ALogP 4.45, HBA 4, HBD 0, PSA 70.13, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(N(C)C)cc1
InChIKey: XYSYBHSSYXCTSM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.85, ALogP 4.65, HBA 4, HBD 0, PSA 49.58, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: PRKRORDYAAPXKB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.82, ALogP 4.78, HBA 4, HBD 0, PSA 63.41, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(S(C)(=O)=O)cc1
InChIKey: SMAKGEJBDCIZDO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.88, ALogP 3.98, HBA 5, HBD 0, PSA 80.48, QED 0.66
Compound (SMILES): COC(Cc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1
InChIKey: FDAAAWXFSPYQKE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 2.01, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N/C=C/c1ccc(O)cc1
InChIKey: KQOAXPONBXVESE-WKWSCTOISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.9, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)NCC(O)c1ccc(O)cc1
InChIKey: DEIGDDBJHQFPRY-YVLHZVERSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 1.93, HBA 5, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): CO/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: HUSAJBFJIABSAO-TWGQIWQCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.46, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CO/C(=C\c1ccccc1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: UGNKBZMQVZDJGA-VBEVGYOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 295.34, ALogP 3.17, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CO/C(=C\c1ccc(OC)cc1)C(=O)N/C=C/c1ccc(O)cc1
InChIKey: HSLKDPYRCNVSQS-FEYWXZCKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.36, ALogP 3.18, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1
InChIKey: PBBVMKJEAHQRJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 532.6, ALogP 7.05, HBA 5, HBD 1, PSA 92.91, QED 0.19
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PPRQYPUZIMEEKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.43, ALogP 4.06, HBA 5, HBD 0, PSA 75.92, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: OCSRDWUUZPIFLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.42, ALogP 3.46, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: HNIDATBYDXCKRE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.37, ALogP 2.91, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CC(c1ccc(F)cc1)N1C[C@@H](C)N(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C[C@@H]1C
InChIKey: XFRUYGFENMCTRO-MYFVLZFPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.04, ALogP 4.54, HBA 5, HBD 0, PSA 65.86, QED 0.36
Compound (SMILES): C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: CQJVPZUAZOIVGF-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.1, ALogP 5.71, HBA 5, HBD 0, PSA 65.86, QED 0.21
Compound (SMILES): C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: HIAKXKGKRDVPMY-FCHUYYIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.12, ALogP 5.43, HBA 5, HBD 0, PSA 65.86, QED 0.23
Compound (SMILES): C[C@@H]1CN(C2CCc3ccccc32)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: MWISVEFCAQRLQT-SVSOVTBISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1
InChIKey: KDYXOWBSSDOZCK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 >= 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.51, ALogP 4.51, HBA 5, HBD 1, PSA 84.91, QED 0.64
Compound (SMILES): CCCCCc1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: RKDIXFVBQQPLOX-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.54, ALogP 5.78, HBA 2, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: FDZCABOEVJFVLY-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.52, ALogP 5.99, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CCCCCc1cc(NC(=O)CN(C)C)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CEWGTMQVOUFERG-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.59, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCCCc1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MLDUENUKSLQMMZ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.58, ALogP 6.68, HBA 3, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(O)Cc1cccc(-c2ccn(C(F)F)c(=O)c2)c1
InChIKey: KRTMRSASIKEPSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.24, ALogP 2.54, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): O=C(O)Cc1ccc(-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: CUILXGLONARMAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 279.24, ALogP 2.54, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): CC(C(=O)O)c1ccccc1-c1ccn(C(F)F)c(=O)c1
InChIKey: SPWBLYVVRZOUFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.27, ALogP 3.1, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): Cc1c(CC(=O)O)cccc1-c1ccn(C(F)F)c(=O)c1
InChIKey: DIYJQUPTYJFNLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 293.27, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: GUAJOMWFUYHNPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.27, ALogP 3.1, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: PQVFTFGHDAAJKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [I125]RTI-55 from human SERT transfected in human HEK293 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 315.42, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.79
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: SVAJWTUKSSVNFJ-IIBFRMEYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.6, ALogP 6.41, HBA 4, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: GYGFWUNSKKZJNC-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: HGKNZSUHDCFNCK-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2cc(C)oc2c1-3
InChIKey: JYVZTPDWQHAHNI-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 5.27, HBA 2, HBD 0, PSA 16.38, QED 0.64
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(C)c(C)oc2c1-3
InChIKey: CQLSIMBCYSNKPJ-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.58, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PPQOXJFDECRPBT-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-QDMKHBRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp study
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KBRWHYVGRXRJIC-MUJYYYPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp study
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.42, ALogP 2.96, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: CLMVMIDTRWHVDW-REPLKXPHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 4760 nM (pChEMBL 5.322000026702881)
Descriptors: MW 426.54, ALogP 3.52, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): COc1ccc2cc(C(C)(O)CCN(C)C)ccc2c1
InChIKey: POONFQAWROMMSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 273.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1c(C(=O)NC[C@H]2C[C@@H]3C[C@H](C2)C3(C)C)ncn1-c1ccccc1
InChIKey: CQIUWBKHCDNSQM-BJWYYQGGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.98, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1nc(C(=O)NC[C@H]2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1
InChIKey: NFRUWGAYSYEKIJ-BCDXTJNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3995 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.49, ALogP 4.29, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
InChIKey: FNYGNFQUTXAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 4887 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.48, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): COc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: KWOJIBUJJTZEOC-ZERQICDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.6, ALogP 6.11, HBA 5, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): CC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: SGTMMRVOIYDNDA-OEQHGMQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.5, ALogP 4.81, HBA 4, HBD 0, PSA 46.61, QED 0.51
Compound (SMILES): CCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: QGUNMAPZPOSWBJ-OEQHGMQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 393.53, ALogP 5.2, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CCCC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: RLRJFORXKGTTPK-WZADYDTGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.55, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BWQTWPFTINQQEK-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: SIOFUKNCUIDAPQ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1cc2ccc3c(c2o1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: RUWAMTNSIGQJMG-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 4.49, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): C=CCOc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: DQHOPVHCOMQTNV-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NZGYOYHJUVTVOA-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-RGUGMKFQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)Oc1cccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: UTNWHVZSHUCJTA-REPLKXPHSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.51, ALogP 2.85, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PAJUEHORDWKTSQ-ACDBMABISA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): COc1ccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)cc1OC1CCCC1
InChIKey: CRMAUZQHGCAUDQ-ACDBMABISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki > 641 nM (pChEMBL 6.192999839782715)
Descriptors: MW 438.57, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.72
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BPFSRDSVMKDEAX-BJWYYQGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 422.45, ALogP 3.3, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): COc1ccc2cc(C(C)(O)CCN(C)Cc3ccccc3)ccc2c1
InChIKey: WWJQOULLANYACZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain homogenate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 349.47, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): Cc1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1-c1ccccc1
InChIKey: UKWWRGPCYHAWJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.48, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1nc(C(=O)NC2C3CC4CC(C3)C2C4)c(C)n1-c1ccccc1
InChIKey: LNFIGJSRRJNZFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 5444 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.45, ALogP 3.65, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1nc(C(=O)NCc2ccccc2C(F)(F)F)c(C)n1-c1ccccc1
InChIKey: RITJZSQTXIWOPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.38, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: RTHQTFRZYVZUTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCCCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: QXLOUNSVCXFKFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.56, ALogP 5.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CC(C)C(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: LDSVWOSADSAVKI-WZADYDTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.55, ALogP 5.44, HBA 4, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1cccs1)c1ccccc1.Cl
InChIKey: NQAZZNVCZFOCRS-WZADYDTGSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.6, ALogP 6.16, HBA 5, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: YVMRIPHNJBYXOO-YZPAJFGESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 477.63, ALogP 5.65, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: XGEZUDQJNIYFQW-ZERQICDMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): C[C@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-YVEFUNNKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C[C@@H]1Cc2ccc3c(c2O1)-c1cccc2c1[C@@H](C3)N(C)CC2
InChIKey: MSFBLSXHRFJARJ-SJKOYZFVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: JQEUMGMNJYJROS-BJWYYQGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.47, ALogP 3.95, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: QOTDZEUUPREESE-MUJYYYPQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.44, ALogP 3.56, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BHCXDAMJQOPWKM-ACDBMABISA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.56, ALogP 3.86, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: MCVXWPPVTYUESA-BCDXTJNWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.48, ALogP 3.69, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): COc1ccc2cc(C(C)CCN(C)Cc3ccccc3)ccc2c1
InChIKey: JMYRECYSHPHFSC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat brain homogenate
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.48, ALogP 5.47, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
InChIKey: LCKSZHZUOCEJKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 4152 nM (pChEMBL 5.380000114440918)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1-c1ccccc1
InChIKey: HTAHRMBUUXSICO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.9