lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1
InChIKey: HCNFKUQQFWCLQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: PBSCJZOXINETHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC90 in presence of ATP
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIKey: ROHILOOLAQZOCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: XDIAMTWURDXGAQ-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.79, ALogP 3.4, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)c(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: JAQGOALYPJHHST-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 492.24, ALogP 4.05, HBA 7, HBD 3, PSA 111.88, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)co3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: RDLJCEZYIYATCE-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.79, ALogP 3.4, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)cc1Cl
InChIKey: LMZHFUQMQDTSFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 243.69, ALogP 4.31, HBA 2, HBD 0, PSA 33.02, QED 0.79
Compound (SMILES): Cc1ccccc1Sc1ccc(C#N)cc1Cl
InChIKey: XNDBEERQWNGTKH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 259.76, ALogP 4.67, HBA 2, HBD 0, PSA 23.79, QED 0.78
Compound (SMILES): COc1cc(Oc2ccccc2C)ccc1C#N
InChIKey: QZFFCZYDLZAYFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(Oc2cccc(C)c2)ccc1C#N
InChIKey: NXORRFHUCGSBOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: FDWLCVMFPBEXMW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.6, ALogP 4.4, HBA 6, HBD 0, PSA 65.71, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant full length AXL using poly (Glu,Tyr) as substrate by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: OKCKAUVUVCQSOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.54, ALogP 5.52, HBA 7, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): Oc1c(-c2nnc(CCc3ccccc3)[nH]2)ncc2cccnc12
InChIKey: PSRDISVBQDUASD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 2.91, HBA 5, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: NVTQBBKJBXTANC-ZZWBGTBQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 497.58, ALogP 3.67, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZDTHFYADKAQRCA-ZZWBGTBQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.58, ALogP 3.67, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: PTSDYTXQGBOHHD-HWYAHNCWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.61, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: NGLZRCICTABMBT-HWYAHNCWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 511.61, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CN(C)CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: RSGFYZCTBZEMGX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.5, ALogP 3.29, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1
InChIKey: NPLCYSYGICENHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 2972 nM (pChEMBL 5.53000020980835)
Descriptors: MW 473.48, ALogP 4.53, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): COCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: JVPIASFXOWDRKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 441.44, ALogP 2.98, HBA 8, HBD 1, PSA 83.2, QED 0.42
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1
InChIKey: HKQRSTRNUGFONN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 451.48, ALogP 4.27, HBA 7, HBD 1, PSA 73.97, QED 0.47
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1
InChIKey: FUIDWXLLDCWFBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 437.45, ALogP 3.74, HBA 7, HBD 1, PSA 73.97, QED 0.48
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nc(C(F)(F)F)cs2)c1
InChIKey: OQWQGLOSTISDII-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.41, ALogP 3.28, HBA 8, HBD 2, PSA 98.72, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Sc3nncn3C)c2)n1
InChIKey: COKVVWDZEYYJFF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.43, ALogP 2.98, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1
InChIKey: ZXVRJZQXERNDBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 2.89, HBA 9, HBD 1, PSA 115.84, QED 0.54
Compound (SMILES): CNc1ccc(Sc2nncn2C)cc1C(=O)Nc1nc(C)cs1
InChIKey: XRJAKERBMMBUGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.47, ALogP 3.03, HBA 8, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1
InChIKey: BEUPCECJIAKRRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: UWCYSNQQPDDOGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: QVDYKPQMBANABV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: BFWAKWKCDITIEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: PCKSKDMMARZABC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: IPLGVPPLWIAZSG-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.39, ALogP 3.15, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc4c(c3)OCO4)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: YVZGSKYWJOEQBN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Binding affinity to CXCR1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.4, ALogP 2.88, HBA 8, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): C[C@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)C(C)(C)C
InChIKey: YADKUHZCQOQZFM-JTQLQIEISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 363.49, ALogP 3.54, HBA 7, HBD 3, PSA 90.38, QED 0.7
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: BIKNKROBNQQGKU-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 397.5, ALogP 4.25, HBA 7, HBD 3, PSA 90.38, QED 0.52
Compound (SMILES): COc1cc(Oc2ccc(C)cc2)ccc1C#N
InChIKey: UIOZKPIEPDRGOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(C#N)ccc1Oc1ccccc1C
InChIKey: VDMHQBDHJWOOTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PEOSULIFVYUPML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 277.24, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): Cc1cccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: RKGPWAIQCDEIFV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.25, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: NLEVNQCHSZMRKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 277.24, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: YAIYSBKFCCWZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Binding affinity to rat sst2 receptor
Measurement: Kd = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 497.6, ALogP 4.52, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: QVLIPUSWOSVZPQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.54, ALogP 5.6, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1
InChIKey: MMRWFYJZBLPXLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.57, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: IVVJTHXSXYVDOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.58, ALogP 5.99, HBA 7, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-FWJOYPJLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: HLKTZTOQJFCERL-IKJXHCRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.52, ALogP 1.81, HBA 5, HBD 2, PSA 103.94, QED 0.67
Compound (SMILES): C[C@@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: PJIHPWDQNLPHQA-LIXIDFRTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.59, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.58
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CC(C)Cc1nc2cc(CCC(=O)NO)ccc2n1CCCO
InChIKey: SGAZDZWXGBEXMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 49060 nM (pChEMBL 4.309999942779541)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 3, PSA 87.38, QED 0.51
Compound (SMILES): O=C(NO)c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO
InChIKey: GVDINOVHHJJJDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.4, ALogP 2.32, HBA 5, HBD 3, PSA 87.38, QED 0.46
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1
InChIKey: VEKSDEIRAJKHPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccncc4)nc32)c1
InChIKey: CPCBVGFLWLFBQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4cccnc4)nc32)c1
InChIKey: PWTFTDKHCOVKRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4ccccn4)nc32)c1
InChIKey: UPPCVKRCEALPST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHOK1 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.5, ALogP 3.97, HBA 8, HBD 1, PSA 86.86, QED 0.36
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: OXHRJHPEGGXCMA-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of 10% human serum
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: WQAXFHPJVWAUCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC90 in presence of ATP
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.47, ALogP 5.06, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: ZGKBRJUJTFHOCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: AJEMKTGHPQLPSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): c1ccc(-c2cn(-c3ccc4ccccc4n3)nn2)c(NCc2ccncc2)c1
InChIKey: HOSSHWBHVBXAGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.44, ALogP 4.49, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): c1ccc(-c2cn(-c3ccc4[nH]ncc4c3)nn2)c(NCc2ccncc2)c1
InChIKey: GREWWCXABQVHPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.42, ALogP 3.82, HBA 6, HBD 2, PSA 84.31, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
InChIKey: XTRMRNMVFXWTCC-MLNNCEHLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.75, ALogP 3.49, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2NC(c2ccccc2)C(F)(F)F)c1O
InChIKey: NCGKJISZBYAIJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 437.45, ALogP 4.4, HBA 7, HBD 3, PSA 90.38, QED 0.5
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(F)cc(F)c1
InChIKey: VYNNVKYGDFKCFE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.48, ALogP 4.53, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccccc2)C2CC2)c1O
InChIKey: QGTKNXJREAWIOW-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.52, ALogP 4.25, HBA 7, HBD 3, PSA 90.38, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)CCC3)C(C)(C)C)c1O
InChIKey: UOGQHRWLNXEODP-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of IL8 from CXCR2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 5.38, HBA 7, HBD 3, PSA 90.38, QED 0.42
Compound (SMILES): Cc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RAJQECAXWDTUGF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 293.31, ALogP 5.04, HBA 2, HBD 0, PSA 23.79, QED 0.77
Compound (SMILES): N#Cc1ccc(Sc2ccccc2F)cc1C(F)(F)F
InChIKey: OZEYWYWKQCOUOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 297.28, ALogP 4.87, HBA 2, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): COc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RGGNHHMQNPIMGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 309.31, ALogP 4.74, HBA 3, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): COc1cc(Sc2ccccc2OC)ccc1C#N
InChIKey: WQGGJJSMEMAVIF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 271.34, ALogP 3.73, HBA 4, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): COc1cc(Sc2c(C)cccc2C)ccc1C#N
InChIKey: AAYYOXKEPZBTIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.37, ALogP 4.33, HBA 3, HBD 0, PSA 33.02, QED 0.83
Compound (SMILES): CN(C(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)CC1)c1ccccc1
InChIKey: CDNLCCFEKDHCTK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.26
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: MTBUICNMPXYSAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 527.58, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.29
Compound (SMILES): CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: CVGZRGTXRASJJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.64, ALogP 6.66, HBA 7, HBD 1, PSA 89.35, QED 0.23
Compound (SMILES): COc1cc(C(O)c2ccccc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: WGEMJULJOYKTBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor transfected in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.28, ALogP 5.76, HBA 3, HBD 1, PSA 38.69, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: CRNLOOZHRPDURJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(C(=O)c2ccccc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: GICAVAIQQLDFTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor transfected in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: WRPLLIGFYQLTCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 93.66 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.28, ALogP 6.4, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: FNLDJFVOPARNLY-PRTIIRGTSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 606.69, ALogP 6.56, HBA 6, HBD 3, PSA 91.29, QED 0.18
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: FAYLESWWEBZCNO-NMBPHSMGSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 632.73, ALogP 7.09, HBA 6, HBD 3, PSA 91.29, QED 0.18
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: DKJUQSPQYGQPBH-VBHAUSMQSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to Grp78 by isothermal titration calorimetric analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 538.57, ALogP 2.28, HBA 12, HBD 4, PSA 177.25, QED 0.23
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LRVZOSYMNMNQFR-SHUUEZRQSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P03962
Assay: Inhibition of Saccharomyces cerevisiae ODCase at 25 degreeC by competitive binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.17, ALogP -3.34, HBA 9, HBD 5, PSA 184.2, QED 0.35
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-XLAORIBOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PHBKFIYPYAZJNF-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.47, ALogP 1.88, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SEPBOJPWTLVINE-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.46, ALogP 2.02, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: JMODIHVGSKZBOC-QNBGGDODSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 324.78, ALogP 3.25, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](Cn3ccnc3)O2)cc1.O.O
InChIKey: DAIDBDRGRHUQAN-REAICXJMSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.86, ALogP 3.18, HBA 6, HBD 0, PSA 54.1, QED 0.64
Compound (SMILES): [N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: VVJJZRJYRNMJDR-HZPDHXFCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 347.81, ALogP 3.59, HBA 5, HBD 0, PSA 85.04, QED 0.44
Compound (SMILES): Cl.Cl.NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: AZGKUYMJOOSVJF-UWGSCQAASA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.81, ALogP 2.24, HBA 5, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN(C)C)c1)C2
InChIKey: FKUUWLGWRLHFED-RQZCQDPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)cc1)C2
InChIKey: YSIUWNDMUWINQD-RQZCQDPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 616.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2ccccn2)CC1
InChIKey: UREXWGJJSIIBBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.53, ALogP 2.58, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2F)(c2ccccn2)CC1
InChIKey: UVKITVFXBMNYIK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C)(c2ccccn2)CC1
InChIKey: OYKIGFJPIHBDQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(Cl)cccc2Cl)(c2ccccn2)CC1
InChIKey: ZVCDXGSTNXMBJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1
InChIKey: RYAXZHMBRGIHQG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.99, ALogP 2.82, HBA 5, HBD 2, PSA 105.39, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1
InChIKey: BSPZHFDHGKCMQE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.96, ALogP 3.52, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cc(C)ccn2)CC1
InChIKey: BMVNEMJFIMZYNW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(C)n2)CC1
InChIKey: VQUCNBYMIUBVIM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(OC)n2)CC1
InChIKey: QDRUIKHXUKSSIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 2.59, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(OC)n2)CC1
InChIKey: LESRZNLKBDVRQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466, ALogP 3.25, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KLUHQYUTDOJTMN-DKKFBQAASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): COC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl.O
InChIKey: MJICYMSIFHEWEN-QAPNYFPESA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 336.82, ALogP 2.93, HBA 5, HBD 0, PSA 45.51, QED 0.78
Compound (SMILES): CCN(C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GJSOIUMBSCXVRP-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl
InChIKey: NMKJFZCBCIUYHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Allosteric activation of recombinant human full-length ALDH2 (18 to 517 residues) expressed in Escherichia coli using acetaldehyde as substrate measured after 3 hrs in presence of NAD+ by fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.16, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Inhibition of Staphylococcus aureus FTsZ GTPase activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.75, ALogP 3.3, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): CCCCCn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIKey: OKEFQLWBQZIUAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by PAGE
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.42, ALogP 4.33, HBA 4, HBD 2, PSA 79.53, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(C)c2)(c2ccccn2)CC1
InChIKey: DPLOIAARNGYLMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1
InChIKey: SHXVZIVFHIHLAA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.53, ALogP 3.6, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(c2ccccn2)CC1
InChIKey: SGUCGVARECBSMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.53, ALogP 3.48, HBA 5, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cc(C)ccn2)CC1
InChIKey: KVHCYTMDOIWHGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1
InChIKey: JQKOIGQQJGOHSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(C)n2)CC1
InChIKey: LFIJMLWPBMBHJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1
InChIKey: ZQZFNXIRAOQXHI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(OC)n2)CC1
InChIKey: XLWAVIJPPDKSOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.45, ALogP 3.9, HBA 5, HBD 1, PSA 88.6, QED 0.59