lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: SZLMFNKKFJUHKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.84, ALogP 4.54, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): O=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccccc1Cl
InChIKey: NTUKAXBBRWLMRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 429.76, ALogP 5.89, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-DBWGAYEVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: BVCYGACSAUCJFZ-UFCYZZOSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 546.84, ALogP 8.75, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: BVCYGACSAUCJFZ-JJHWZGMFSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 546.84, ALogP 8.75, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: DDHYEJNMSYDDTH-ZWHPGZRZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CCC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1
InChIKey: XXRVGHCVSNPWSY-NMERAVNKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 512.78, ALogP 8.19, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): CCCC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1
InChIKey: NIAOTOWXKVAPCM-BWXDKFASSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 526.8, ALogP 8.58, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BBUMNXRYNLYUED-WOHWSVLASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 650.94, ALogP 10.76, HBA 4, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZDWBQGOLLQFTKE-BARITMCJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 560.82, ALogP 9.1, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IMZSVKFLWFZJJG-WOZPFAARSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 646.91, ALogP 9.31, HBA 5, HBD 1, PSA 89.9, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QMCHHXQAKSQISQ-XXJJMGNBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 591.72, ALogP 8.87, HBA 3, HBD 1, PSA 46.53, QED 0.15
Compound (SMILES): Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: QZQNVOPLGKBXSU-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.6, ALogP -0.66, HBA 9, HBD 3, PSA 165.86, QED 0.34
Compound (SMILES): CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIKey: JWTBOZOCGYDIFZ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.01, ALogP 1.39, HBA 8, HBD 2, PSA 104.6, QED 0.55
Compound (SMILES): COC(=O)NN(CC(=O)N1CSC[C@H]1C#N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.Cl
InChIKey: FCAHRXIMXYGFJA-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 38450 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.99, ALogP 1.14, HBA 9, HBD 2, PSA 130.9, QED 0.53
Compound (SMILES): N#C[C@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: ADZBFIWNYZEDIG-RSAXXLAASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): CC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIKey: CCXVQWDBHGEOJC-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.8, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: VJADHLVJCCCGKY-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.83, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1c(F)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: NFOLOYSQMPQIMO-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 278.37, ALogP 2.59, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1
InChIKey: KKHPGFXTXRPZGB-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1F)[C@H]1CCNC1
InChIKey: UWLXWGKTAMTBSF-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1C(F)(F)F)[C@H]1CCNC1
InChIKey: JEEXCFPOFSQJAA-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.34, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@H](F)CN2)CC1Cc1ccccc1
InChIKey: YUWXKYWHTIMUMG-WJEHIRDRSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.34, ALogP 1.33, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): CS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2Cc2ccccc2)C1
InChIKey: XSOLZYSVIWKGHX-GWUWNPHMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.44, ALogP 1.72, HBA 4, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CSCC[C@H](N)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: FFPYEAYLVHOCHT-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 291.42, ALogP 1.91, HBA 3, HBD 3, PSA 70.91, QED 0.73
Compound (SMILES): CCCCC1N(Cc2ccccc2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: OVAAQBKFWMSBDM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.71, ALogP 5.95, HBA 4, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): CCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: XRWCFFSMTYOSBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.74, ALogP 5.94, HBA 4, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: FRWMBAREYKAXIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.79, ALogP 6.72, HBA 4, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): C[C@@]12CC(=O)[C@H]3C[C@]1(O)O[C@H](O2)[C@@H]3COC(=O)c1ccccc1
InChIKey: BANPEMKDTXIFRE-GMKCAIKYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.32, ALogP 1.27, HBA 6, HBD 1, PSA 82.06, QED 0.85
Compound (SMILES): N#Cc1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: YPGBGYIRJKQKPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 454.77, ALogP 5.76, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): O=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccc(C(=O)NCc2ccccc2)cc1Cl
InChIKey: GCSGUSKCFDTWJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.91, ALogP 6.82, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: CKOJPIRIFOCJML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.85, ALogP 5.29, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): NCCCNC(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: HMOAABYAIGYFNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.88, ALogP 4.97, HBA 5, HBD 3, PSA 104.53, QED 0.44
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YZOLGBVVXTYMTM-WHOKMKORSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.74, ALogP 7.32, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ZGVDWCUGEWKVJU-UMIBNUPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.77, ALogP 7.71, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: IMJFTRZVCDFSRP-QCVOXTJUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 498.79, ALogP 8.1, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: CFVJRQNQURGQEF-NTISSMGPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.92, ALogP 0.83, HBA 7, HBD 2, PSA 118.59, QED 0.52
Compound (SMILES): CC(C)CN(C(=O)c1ccc(F)cc1Cl)[C@H]1CCNC1
InChIKey: GZJJRCVIVJXCPO-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: WUTRVCAUFFQVGX-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 288.44, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-LLVKDONJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: SOTWHQNDCMJPNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.77, ALogP 5.51, HBA 6, HBD 0, PSA 78.87, QED 0.45
Compound (SMILES): CCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: KQLSXCNTMVFPSL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 541.74, ALogP 4.36, HBA 7, HBD 0, PSA 88.1, QED 0.51
Compound (SMILES): CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: TUOGNBAQCBUIHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.79, ALogP 6.58, HBA 4, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): COC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IJQXEOBXNKFUOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 400.91, ALogP 4.86, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](N[N+](=O)[O-])C(=O)O
InChIKey: WRLUODMOTSXWIP-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3.0 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 4, HBD 5, PSA 154.37, QED 0.11
Compound (SMILES): CNC(C)Cc1ccc(SC)cc1
InChIKey: WWHIYWVWPXXBTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 195.33, ALogP 2.56, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCNC(C)Cc1ccc(SC)cc1
InChIKey: LAWDOCPCCFOXQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: YMXRYBNAQKQXFU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 570.78, ALogP 6.37, HBA 6, HBD 3, PSA 89.6, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: HBDRPGIVGNPAHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.77, ALogP 3.82, HBA 5, HBD 2, PSA 118.8, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: ZZHHENIDJUGTSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.8, ALogP 3.99, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: IDOMXDKGBODJOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.78, ALogP 3.4, HBA 4, HBD 3, PSA 121.6, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC2C(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: MXVZQFQXUZRZIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 502.81, ALogP 3.85, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): CCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: UZTYAEIRVQJQQC-XXJJMGNBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 512.82, ALogP 8.49, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NPDFIIUXQQJVMD-UMIBNUPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 563.66, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XPFGMMVYPJCLRS-QCVOXTJUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 577.69, ALogP 8.48, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): CCOC(=O)COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: GRXUOIPJKFVSCG-ZVEZLKSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 542.8, ALogP 7.26, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: IDEGMDBRNXENQR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.77, ALogP 5.37, HBA 6, HBD 0, PSA 78.87, QED 0.46
Compound (SMILES): CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: BBKNZDXWDHCIOQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.76, ALogP 5.43, HBA 5, HBD 0, PSA 62.32, QED 0.46
Compound (SMILES): CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: BAXFHZTZXORGEP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 541.74, ALogP 4.22, HBA 7, HBD 0, PSA 88.1, QED 0.51
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CSc1ccc(CC(C)NC(C)C)cc1
InChIKey: AXPWXKFQWMGHHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1854 nM (pChEMBL 5.730000019073486)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CSc1ccc(CC(C)NC2CC2)cc1
InChIKey: FUPSDUNHOVTEQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 221.37, ALogP 3.09, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): C=CCNC(C)Cc1ccc(SC)cc1
InChIKey: QEAUILQRYNKCJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 221.37, ALogP 3.12, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C#CCNC(C)Cc1ccc(SC)cc1
InChIKey: UPHGABWYFBVICE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 219.35, ALogP 2.56, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CSc1ccc(CC(C)NCCO)cc1
InChIKey: QIHVJZFQSKBHDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 225.36, ALogP 1.92, HBA 3, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COCCNC(C)Cc1ccc(SC)cc1
InChIKey: MDSVGWNIKXFCMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 239.38, ALogP 2.58, HBA 3, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CSc1ccc(CC(C)N(C)C)cc1
InChIKey: NFRBJBFYUNQIQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 209.36, ALogP 2.9, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CSc1ccc(CC(C)N(C)O)cc1
InChIKey: SQRQFCPZJCFFPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 211.33, ALogP 2.66, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CON(C)C(C)Cc1ccc(SC)cc1
InChIKey: WZJIRAIDJKELQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 25060 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.36, ALogP 2.83, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CN1CCCC1CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: IIEHDTILAPRTIU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 585.8, ALogP 5.13, HBA 7, HBD 3, PSA 92.84, QED 0.25
Compound (SMILES): Cc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIKey: AGHMFOBRJGGWOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.99, ALogP 3.84, HBA 5, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)CC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: UPNNYOOZKVBEIB-QCVOXTJUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 496.78, ALogP 7.88, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccco1)C2
InChIKey: JRUNVJHRMQLEIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.28, ALogP 2.53, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1cccs1)C2
InChIKey: IIOTWELQNVKBEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.35, ALogP 3, HBA 5, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCCC[C@@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CSc1ccc(CC(C)NO)cc1
InChIKey: WSDWYDJPBFHVDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 197.3, ALogP 2.32, HBA 3, HBD 2, PSA 32.26, QED 0.57
Compound (SMILES): CONC(C)Cc1ccc(SC)cc1
InChIKey: BWEGTFZAQIVRFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 211.33, ALogP 2.49, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CC(N)Cc1ccc(SC(C)(C)C)cc1
InChIKey: CTBHJRJNGBRBTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(N)Cc1ccc(SCc2ccccc2)cc1
InChIKey: TXLRFCSLKMDOTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 257.4, ALogP 3.87, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(N)Cc1ccc(SCCN(C)C)cc1
InChIKey: TWZJMUNEYGGMHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 43290 nM (pChEMBL 4.360000133514404)
Descriptors: MW 238.4, ALogP 2.23, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)c2ncnc3ccsc23)s1
InChIKey: IIEYIFJASGUGAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 5376 nM (pChEMBL 5.269999980926514)
Descriptors: MW 260.34, ALogP 3.29, HBA 5, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): Cc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: OUKKULWZHJJUCO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.6, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): CCc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: NKDGOLBEBWGZMI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 288.4, ALogP 3.85, HBA 5, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2nc(N)nc3ccsc23)s1
InChIKey: JRJLWTFAGRPOQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 275.36, ALogP 2.87, HBA 6, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCNc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: UORNNZUXPLLDIL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.41, ALogP 3.72, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCNCC1.O=C(O)C(F)(F)F
InChIKey: JNRGYKKRDUWEKO-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 12076 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.37, ALogP -0.66, HBA 6, HBD 2, PSA 85.39, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: KNAZSAMBBHRBPE-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 6677 nM (pChEMBL 5.170000076293945)
Descriptors: MW 439.56, ALogP 0.45, HBA 8, HBD 1, PSA 119.97, QED 0.5
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: DKCBZHVZZNRHME-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.98, ALogP 1.09, HBA 7, HBD 1, PSA 110.74, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: PZCXWJRBDGBBNU-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.47, ALogP -0.99, HBA 7, HBD 1, PSA 110.74, QED 0.51
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ccnc3C)CC1)CC2
InChIKey: POKLFLYOUOPFHQ-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.78, ALogP 5.21, HBA 6, HBD 0, PSA 75.21, QED 0.46
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC1)CC2
InChIKey: SISLVQRDZSMKIB-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.78, ALogP 4.45, HBA 6, HBD 0, PSA 89.26, QED 0.36
Compound (SMILES): CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2
InChIKey: OPRMDVBOKTXNJA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 579.79, ALogP 5.08, HBA 7, HBD 0, PSA 99, QED 0.44