lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(O)cc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: AUYJORIOBVNNLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 440.55, ALogP 5.36, HBA 4, HBD 3, PSA 88.39, QED 0.45
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: PKLRWKZFOAMODS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.56, ALogP 4.89, HBA 4, HBD 3, PSA 111.25, QED 0.44
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: AYLIGBDQTHFVLJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.62, ALogP 5.49, HBA 4, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: ICLGGNKOSYUHKP-XHPANXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 645.87, ALogP 2.96, HBA 8, HBD 5, PSA 177.08, QED 0.23
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: MFEPLQRCNZKDLZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 354.83, ALogP 2.61, HBA 3, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: OSLJJXSRAHNNSR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 585.73, ALogP 4.37, HBA 9, HBD 1, PSA 123.19, QED 0.31
Compound (SMILES): CCCOC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: ZOGAJEOVCPKBPD-XHPANXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 661.87, ALogP 2.2, HBA 9, HBD 5, PSA 186.31, QED 0.17
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: ZNCLTXLLRNQSPG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): Cc1nc(CCCCCOC(=O)c2ccccc2)n2nc(Cl)ccc12
InChIKey: VAQJZQNQAXFGQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.84, ALogP 4.26, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): Cc1nc(CCCCCO)n2nc(Cl)ccc12
InChIKey: JTKJTMJVEHVAQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.73, ALogP 2.4, HBA 4, HBD 1, PSA 50.42, QED 0.83
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)c(C)c1
InChIKey: DPAXTKOTKRCOSA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Nc1cc(Cl)nc(SCc2cccc(Br)c2)n1
InChIKey: YHTIGIWCSZNCTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.64, ALogP 3.77, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccccc1
InChIKey: YWPRMGZYWMCDAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 568.16, ALogP 7.21, HBA 3, HBD 3, PSA 64.6, QED 0.19
Compound (SMILES): O=C(NCC1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JQAMPRHNZFBEDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 588.24, ALogP 7.27, HBA 3, HBD 3, PSA 64.6, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XRQUMBICQIZGDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 582.19, ALogP 6.89, HBA 3, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6[nH]ccc56)cc4)CC3)c2cc1OCCOC
InChIKey: BMCBBFBTFYROKF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 612.69, ALogP 5.31, HBA 9, HBD 2, PSA 123.3, QED 0.18
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC
InChIKey: BAFYYUOLEDELCI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 624.7, ALogP 5.37, HBA 10, HBD 1, PSA 120.4, QED 0.18
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(C)oc12
InChIKey: MSFFCLJRXCWDHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.32, ALogP 2.39, HBA 3, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: YXOROSQPTDHFJJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.59, ALogP 5.16, HBA 4, HBD 3, PSA 97.26, QED 0.42
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ncccc56)cc4)CC3)c2cc1OCCOC
InChIKey: DFWUEYBFCSHHII-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 624.7, ALogP 5.37, HBA 10, HBD 1, PSA 120.4, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FKNCNYVMCRBEJL-HESBMDHESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2425.89
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: LKKLZPRTDLZFAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.59, ALogP 5.23, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: QKUFXJXFDOPKCE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.83, ALogP 2.47, HBA 3, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1cccc1
InChIKey: MHURPLNMNOPGEC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.56, ALogP 3.74, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: WLZJEOODSSBWMB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CC(C)(C)CCCNC(=O)C(CCC(=O)O)NC(=O)c1cnc2ccccc2c1
InChIKey: RTXDHERSXBBNIA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.49, ALogP 3.14, HBA 4, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: YSFKPULSVDIJEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.7, HBA 3, HBD 2, PSA 68.16, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: CVKJENRAWSRXRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.66, HBA 3, HBD 3, PSA 73.05, QED 0.36
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: RPPHDNOQGMTZBS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.56, ALogP 4.89, HBA 4, HBD 3, PSA 111.25, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1CN1CCC(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1
InChIKey: WQBJUUITOQERMR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.7, ALogP 5.93, HBA 3, HBD 2, PSA 47.61, QED 0.41
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: GYFZPVQIOVXULK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 289.38, ALogP 3.2, HBA 3, HBD 2, PSA 67.16, QED 0.8
Compound (SMILES): CC(C)c1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: VVCQDZGJGLCJGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(C(C)C)oc12
InChIKey: WHZYDKQDBXNTAV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 288.39, ALogP 3.66, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: AZGVWHZPJQNGGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.65, ALogP 4.12, HBA 8, HBD 1, PSA 106.85, QED 0.43
Compound (SMILES): Cc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: PCMHFEOUQIISFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 258.32, ALogP 2.6, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-ZWYWZRMZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 serine protease
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1cnnn1
InChIKey: IJYHNMHUUUNBOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 533.59, ALogP 2.85, HBA 11, HBD 1, PSA 132.65, QED 0.34
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCOC
InChIKey: RLJWDEHNGNKLQP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.56, ALogP 2.91, HBA 9, HBD 1, PSA 122.07, QED 0.41
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: JCCRVIZMNYULMQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.57, ALogP 1.51, HBA 6, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): CCCCCCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: KAHUBMOUGBCZND-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I](BH)-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic acini; Inactive
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.89, ALogP 3.39, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCCCCNC(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PQUOACIGRGYUFJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 389.28, ALogP 3.26, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnc1
InChIKey: JXNUWKALOKMIDN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 498.55, ALogP 3.14, HBA 9, HBD 1, PSA 121.43, QED 0.41
Compound (SMILES): CCSc1cc(NCc2nc3ccccc3o2)c(O)nc1C
InChIKey: KCMOYYMRXQCARE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.4, ALogP 3.96, HBA 6, HBD 2, PSA 71.18, QED 0.69
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: PGAMJHQYVDYIQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 297.27, ALogP 2.92, HBA 6, HBD 1, PSA 98.38, QED 0.59
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: NSQTWPGTGYHDIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): COc1cccc2c(O)nc(-c3ccccc3)nc12
InChIKey: XMLHWESTKAFTNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N2
InChIKey: ZWBKTDGFDOSYJJ-RRVUTKFSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2407.79
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: GEINHCAHMZYCTO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 322.41, ALogP 4.2, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CCCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: RKTXHOLGAXWRDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.41, ALogP 4.34, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: YLJCPWINWICOHI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 308.38, ALogP 3.95, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCN(CC)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: WSYFORMNOZEAEJ-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.82, ALogP 2.23, HBA 5, HBD 1, PSA 72.11, QED 0.38
Compound (SMILES): CN(C)C(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: ATRVJRPEWVFALJ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.76, ALogP 1.45, HBA 5, HBD 1, PSA 72.11, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCC(c3cccc(O)c3)CC2)c1
InChIKey: GRXSDRJYYRPFLB-KDJFERLWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 576.69, ALogP 5.2, HBA 8, HBD 4, PSA 132.72, QED 0.18
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3C)CC2)c1
InChIKey: PQRZSPMLPNRTTB-UUDCSCGESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.74, ALogP 5.14, HBA 8, HBD 3, PSA 115.73, QED 0.2
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: DAJCENZLWJTVJS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.96, ALogP 1.32, HBA 9, HBD 2, PSA 137.83, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MAAUJLPLLVSIEP-OKNUMDMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2357.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MPARFXYZMNLXHZ-OABNXZHLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2433.91
Compound (SMILES): CCCCCCCCCCNc1cc(O)nc(O)n1
InChIKey: QNNYHQDEQPIVEN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.726 nM (pChEMBL 9.140000343322754)
Descriptors: MW 267.37, ALogP 3.44, HBA 5, HBD 3, PSA 78.27, QED 0.57
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)NC)[C@@H](C)O)[C@H](C)O
InChIKey: NTZYFBWFVPRBKP-YBEFOJTISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 618.68, ALogP -1.9, HBA 10, HBD 8, PSA 215.78, QED 0.1
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(F)(F)F
InChIKey: BEJDIUNIXMJSJK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 625.67, ALogP 4.53, HBA 9, HBD 1, PSA 123.19, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CCC(C)C
InChIKey: WTFQTDJXZDGOHR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.78, ALogP 5.01, HBA 9, HBD 1, PSA 123.19, QED 0.27
Compound (SMILES): CCCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: NNLTVKMGUPESIA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 599.75, ALogP 4.76, HBA 9, HBD 1, PSA 123.19, QED 0.28
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC(=N)N
InChIKey: VSWZGAGDFYIAFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 521.62, ALogP 3.87, HBA 8, HBD 3, PSA 138.92, QED 0.21
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIKey: OYRLHMGUQQVGPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 598.73, ALogP 2.89, HBA 10, HBD 1, PSA 126.43, QED 0.39
Compound (SMILES): CCNC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: WZYYTGUWVMSYDY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.4, ALogP 3.75, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): Cc1cccc(CSc2nc(N)cc(Cl)n2)c1
InChIKey: MCZLKCYGCXKUNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (wild type)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 265.77, ALogP 3.31, HBA 4, HBD 1, PSA 51.8, QED 0.53
Compound (SMILES): CCCCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
InChIKey: ZFYWVXBCKVCYOL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.54, ALogP 1.17, HBA 6, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): CC(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)cc1
InChIKey: QILDUUBHILTMNL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 429.56, ALogP 3.46, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: SAFXEERTSJJDDN-PFLJHXFXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2447.94
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OCCOC
InChIKey: VUPVZTSBVJMKOY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.66, ALogP 4.33, HBA 8, HBD 1, PSA 98.28, QED 0.38
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCOCC1
InChIKey: KBLUSSDJBNCULP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 550.66, ALogP 3.49, HBA 9, HBD 1, PSA 101.52, QED 0.43
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: WAVMWAUXGCZCQW-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory activity against purified HIV-1 protease in a standardized spectrophotometric assay expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 616.71, ALogP 1.51, HBA 10, HBD 4, PSA 169.72, QED 0.19
Compound (SMILES): O=C(NCc1c(F)cccc1Cl)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCc1c(F)cccc1Cl
InChIKey: FWQXKMPOORDITM-SEVDZJIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease expressed in Escherichia coli in sensitive fluorometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 673.54, ALogP 5.1, HBA 6, HBD 4, PSA 117.12, QED 0.14
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12
InChIKey: AZNNPKRJKPDWFO-WLGONLEPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 498.54, ALogP 3.18, HBA 6, HBD 2, PSA 113.81, QED 0.4
Compound (SMILES): COc1ccc(N)cc1C[C@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1Nc1ccccc12
InChIKey: HQHFIEUYQAJYLY-WLGONLEPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 468.56, ALogP 2.85, HBA 5, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): CSc1cc(NCc2nc3ccccc3o2)c(O)nc1C
InChIKey: HGEJKDYHOFGJKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.37, ALogP 3.57, HBA 6, HBD 2, PSA 71.18, QED 0.72
Compound (SMILES): Cc1cc(C)c(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)n1
InChIKey: WLRKCGBECWLZJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.19, ALogP 4.46, HBA 5, HBD 2, PSA 71.18, QED 0.74
Compound (SMILES): CCc1cc(NC(C)c2cc3ccccc3o2)c(O)nc1C
InChIKey: ZMEAQQKTFJBXFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 296.37, ALogP 4.58, HBA 4, HBD 2, PSA 58.29, QED 0.74
Compound (SMILES): O=C(NCCCc1cccc2nc(-c3ccccc3)oc12)C1CC1
InChIKey: GGRQKUVHZDSCCS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.39, ALogP 3.95, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(N)=O)CC2C(=O)NO)cc1
InChIKey: KEWGKOQZKWDXBX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.38, ALogP -1.05, HBA 6, HBD 3, PSA 142.27, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: KXZZWRQJKQVMKR-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 2.38, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2C(=O)NO)cc1
InChIKey: WQCOVODIHQDZNG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.53, ALogP 1.68, HBA 8, HBD 2, PSA 142.28, QED 0.38
Compound (SMILES): CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O
InChIKey: UFDYTRQMIXJHTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.42, ALogP 4.63, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc2nc(/C=C/C=C/c3ccc(O)c(OC)c3)oc2c1
InChIKey: ZGPOUJXMGXSIGA-YDFGWWAZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.39, ALogP 4.45, HBA 6, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3(O)C[C@@H]12
InChIKey: QFUWWFVUUNGOMO-FEHORTKBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 0.97, HBA 4, HBD 3, PSA 81.67, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2oc(/C=C/C=C/c3ccc(O)c(O)c3)nc2c1
InChIKey: QXGNTEBDJQWOHG-GGWOSOGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.36, ALogP 4.14, HBA 6, HBD 2, PSA 92.79, QED 0.41
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)c1
InChIKey: VZZYDPJKIQLWEV-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.71, ALogP 4.83, HBA 8, HBD 3, PSA 115.73, QED 0.21
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3O)CC2)c1
InChIKey: GYPGZSMKIORLNT-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [125I]PYY radioligand to human neuropeptide Y1 receptor in SK-N-MC cell membrane
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 591.71, ALogP 4.54, HBA 9, HBD 4, PSA 135.96, QED 0.18
Compound (SMILES): CCc1cc(NCc2cc3cccc(Cl)c3o2)c(O)nc1C
InChIKey: CZULZQIBFSWWAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.79, ALogP 4.67, HBA 4, HBD 2, PSA 58.29, QED 0.73
Compound (SMILES): CCc1cc(NCc2cc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: VTWDQQNZHHCVKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.23, ALogP 5.32, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: QUKRFPQSAGJATM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 403.31, ALogP 3.51, HBA 3, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CCCCCCN(C)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: QMHSEIOSCQWTPQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.44, ALogP 2.26, HBA 5, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): Oc1nccc2ccccc12
InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): CC(C)c1nn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1CC[C@H]1C[C@H](O)CC(=O)O1
InChIKey: CJOOCCJIHMSWOT-SFTDATJTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.49, ALogP 4.94, HBA 5, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): Oc1nc(-c2ccccc2)nc2c(O)cccc12
InChIKey: JRDFYUFZPYBDNH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.68
Compound (SMILES): Cc1cccc2c1C1(C34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3cccc(C)c34)C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N2
InChIKey: MJYZBJNRPZZIEB-SHBGNZKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 692.82, ALogP 3.67, HBA 6, HBD 4, PSA 122.88, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(C(C)C)c(CC[C@H]3C[C@H](O)CC(=O)O3)c2-c2ccc(F)cc2)cc1
InChIKey: ZWURXLIJEHYPGT-SFTDATJTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500.59, ALogP 4.36, HBA 7, HBD 1, PSA 98.49, QED 0.48
Compound (SMILES): CCCCCCNc1cc(O)nc(O)n1
InChIKey: SDXQSUJXSHUIBQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cells co-expressing beta-galactosidase/beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation measured after 15 mins by radioactive assay
Measurement: EC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 211.26, ALogP 1.88, HBA 5, HBD 3, PSA 78.27, QED 0.63
Compound (SMILES): CCCCCNc1cc(O)nc(O)n1
InChIKey: ZUBHNBOPGWNUMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 197.24, ALogP 1.49, HBA 5, HBD 3, PSA 78.27, QED 0.62
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1CN1CCC(C(=O)c2ccccc2)CC1
InChIKey: DHYQOPHLANBZCR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.67, ALogP 6.74, HBA 3, HBD 2, PSA 61.44, QED 0.24
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: IPYSGZQQGUWCKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 503.69, ALogP 7.09, HBA 2, HBD 2, PSA 44.37, QED 0.26
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(C(=O)N2CCCCC2)c1
InChIKey: MTNYJYSOHIAIMC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.89, ALogP 3.01, HBA 7, HBD 2, PSA 117.52, QED 0.62
Compound (SMILES): O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1
InChIKey: WSYSXRRMUFZVGL-MWLMUJSGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at human beta-3 adrenergic receptor.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.48, ALogP 3.69, HBA 7, HBD 4, PSA 112.35, QED 0.21
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: DDJMGEREPLKKJS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.48, ALogP 3.36, HBA 4, HBD 3, PSA 98.74, QED 0.59
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Br)c1)C(=O)NN1CCC2(CCCC2)CC1
InChIKey: BJIUFUQTJYXZAR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.38, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: JQBGXQUXDFQQNI-BPNXTJCCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.65, ALogP 5.36, HBA 5, HBD 2, PSA 71.03, QED 0.27