lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1
InChIKey: SPTUJAGPUUMZBQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 460.41, ALogP 5.75, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1
InChIKey: RAUPFKYTCWDUCM-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.48, ALogP 6.46, HBA 4, HBD 0, PSA 29.54, QED 0.14
Compound (SMILES): CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: SATDRNPWLIWVOP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.4, ALogP 4.93, HBA 4, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cn1)C1CC1
InChIKey: MCJBAQJSAXKSJF-NSCUHMNNSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.3, ALogP 4.1, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ANNVCIYWTLCRRW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 351.49, ALogP 4.97, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)CC1CC1
InChIKey: AWRGQZGNUZZAPP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 444.41, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(O)c1
InChIKey: OZNGQEACJHMNOT-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.39, ALogP 5.44, HBA 4, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIKey: YAFKPXBOIWDHOW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.48, ALogP 5.11, HBA 3, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)S(=O)(=O)C=C2c1ccc(Br)cc1
InChIKey: UCLKFGYCQCKOSE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.46, ALogP 5.68, HBA 4, HBD 0, PSA 46.61, QED 0.3
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1
InChIKey: RAIXBGOEHAFMTA-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.37, ALogP 5.13, HBA 4, HBD 0, PSA 42.43, QED 0.27
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)ncnc2c1
InChIKey: SVNAOGHCONJECC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 454.41, ALogP 6.12, HBA 4, HBD 0, PSA 38.25, QED 0.26
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: KWJVSKUVDKZNDX-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 430.39, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)c(C)nn2C
InChIKey: NJRBNTVXTBNECG-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.46, ALogP 3.94, HBA 4, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): C(=C1/CN2CCC1CC2)\c1ccccc1
InChIKey: ULHUYFVJQMXTQV-UVTDQMKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 199.3, ALogP 2.8, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/CN3CCC2CC3)cc1
InChIKey: SZNBTZJBXVMNDI-UVTDQMKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.32, ALogP 2.8, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c(Br)cccc21
InChIKey: LUHZBXZMFRLZLL-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.38, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F
InChIKey: WWMWHXCJRJZLFM-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 607.67, ALogP 4.77, HBA 5, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N(C)C)cc2C(F)(F)F
InChIKey: WYTBEWDOOTVRDD-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.64, ALogP 5, HBA 4, HBD 1, PSA 64.09, QED 0.39
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: QCQVGWLAWRECNZ-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.51, ALogP 3.88, HBA 4, HBD 2, PSA 86.87, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-SECBINFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCCCCC(=O)NCCCN1CCCC1CC(=O)c1c(C)cccc1O
InChIKey: LZFMYZNYVOKFEE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 374.53, ALogP 3.82, HBA 4, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): CCCCCC(=O)NCCCN1CCC[C@H]1CC(=O)O
InChIKey: BSDQBQJWQLLFQD-ZDUSSCGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK cells
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 284.4, ALogP 2.01, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-PSASIEDQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COC(=O)C[C@@H]1C[C@H](C)CC(C2=CCCN3CCCC23)=N1
InChIKey: FOKUWLHFPJKDKM-VORVDWIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK293 cells
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 290.41, ALogP 2.58, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(C3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: MDSIDZGHHFASAM-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 615.63, ALogP 0.05, HBA 16, HBD 5, PSA 242.72, QED 0.18
Compound (SMILES): CC(C)(C)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: XQNDXVDWKWATCJ-VXOGLIQZSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 589.59, ALogP -0.7, HBA 16, HBD 5, PSA 242.72, QED 0.18
Compound (SMILES): CCN(CC)CC.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: GIFWISFTPATWQE-CAUXPVPNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.49, ALogP -1.09, HBA 13, HBD 4, PSA 189.23, QED 0.31
Compound (SMILES): CN1C[C@@]2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OZDZGHPHTJCPIJ-GIQPGJFOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 557.55, ALogP 0.17, HBA 14, HBD 6, PSA 224.04, QED 0.17
Compound (SMILES): CCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: OVJCJRJMPPXSKO-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 617.64, ALogP 0.13, HBA 16, HBD 5, PSA 242.72, QED 0.13
Compound (SMILES): CCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: LDNURFBVLSJADU-VTBLNNCHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 645.7, ALogP 0.91, HBA 16, HBD 5, PSA 242.72, QED 0.12
Compound (SMILES): CCN1C[C@@]2(CN3CCC2CC3)OC1=O
InChIKey: KQUSRPOLKRCLQB-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 210.28, ALogP 0.92, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C(CCN1CCN2CCCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: UDGRQZRWGPZOAJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428, ALogP 5.03, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: FCRVJYCORHKRHP-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.45, ALogP -2, HBA 12, HBD 6, PSA 214.81, QED 0.23
Compound (SMILES): CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)c1ccccc1O
InChIKey: GTUOEGVVJPIIPU-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.42, ALogP -1.86, HBA 12, HBD 5, PSA 205.96, QED 0.27
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3ccncc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: CWVJEXVGYHXGSN-RYFCAMBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 610.57, ALogP -0.93, HBA 17, HBD 5, PSA 255.61, QED 0.14
Compound (SMILES): CCN(CC)CC.Nc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: PGVQSXMPMOFXIY-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 624.6, ALogP -0.75, HBA 17, HBD 6, PSA 268.74, QED 0.12
Compound (SMILES): CCN(CC)CC.[N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: JBQLICPWMVBRJQ-QPPABGKHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 507.45, ALogP -0.63, HBA 14, HBD 5, PSA 260.77, QED 0.15
Compound (SMILES): CCN(CC)CC.CCOC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: KDEVDSAEPWOWPL-IGTVFDLNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 605.55, ALogP -1.82, HBA 18, HBD 5, PSA 269.02, QED 0.13
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(C3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: NEHRNLBUYKIWEE-RYFCAMBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 601.6, ALogP -0.34, HBA 16, HBD 5, PSA 242.72, QED 0.17
Compound (SMILES): CN1CCN(C2=NC(=O)CC(C(=O)Nc3cccc(Cl)c3)N2)CC1
InChIKey: XLHTXZJNVFHCAK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.82, ALogP 0.77, HBA 5, HBD 2, PSA 77.04, QED 0.82
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(CO)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: FHABXEDRXSHEON-CAUXPVPNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 563.51, ALogP -2.5, HBA 17, HBD 6, PSA 262.95, QED 0.13
Compound (SMILES): CCN(CC)CC.Nc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C@H](COS(=O)(=O)NC(=O)c6ccccc6O)[C@@H](O)[C@H]5O)c4n3)nn2)c1
InChIKey: XPMDCGRGUMBLGC-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 624.6, ALogP -0.75, HBA 17, HBD 6, PSA 268.74, QED 0.12
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: PJOBNMBCNXYRST-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 609.58, ALogP -0.33, HBA 16, HBD 5, PSA 242.72, QED 0.15
Compound (SMILES): CCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OELFSGVFCZVXLM-UGCALBBTSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 566.55, ALogP -0.18, HBA 13, HBD 5, PSA 212.01, QED 0.19
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3cccnc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: BEFJPYDQJVMNKU-RYFCAMBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 610.57, ALogP -0.93, HBA 17, HBD 5, PSA 255.61, QED 0.14
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3ccc(O)cc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: MTNMWVMXDFNHJX-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 625.58, ALogP -0.62, HBA 17, HBD 6, PSA 262.95, QED 0.13
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: JPPHSMUDHXYPGR-RYFCAMBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 610.57, ALogP -0.93, HBA 17, HBD 5, PSA 255.61, QED 0.14
Compound (SMILES): CCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: CVUYRAFTPCITHR-RYFCAMBVSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 603.62, ALogP -0.26, HBA 16, HBD 5, PSA 242.72, QED 0.14
Compound (SMILES): CCN(CC)CC.Cc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C@H](COS(=O)(=O)NC(=O)c6ccccc6O)[C@@H](O)[C@H]5O)c4n3)nn2)cc1
InChIKey: SEGAVQMFOYPWLP-LPAAUACHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 623.61, ALogP -0.02, HBA 16, HBD 5, PSA 242.72, QED 0.15
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: UPISHSUNIPAFCQ-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 625.58, ALogP -0.62, HBA 17, HBD 6, PSA 262.95, QED 0.13
Compound (SMILES): CCN(CC)CC.Nc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C@H](COS(=O)(=O)NC(=O)c6ccccc6O)[C@@H](O)[C@H]5O)c4n3)nn2)cc1
InChIKey: PKFSTABIVDSQIW-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 624.6, ALogP -0.75, HBA 17, HBD 6, PSA 268.74, QED 0.12
Compound (SMILES): CCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: AGIUFMOHLNMTSZ-OMIYRVOGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 673.75, ALogP 1.69, HBA 16, HBD 5, PSA 242.72, QED 0.11
Compound (SMILES): C[C@H]1CC=CC(=O)[C@@H]1C(=O)C1=CCCN2CCC[C@@H]12
InChIKey: FKYCJVGMJYUVIJ-CORIIIEPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]deltorphin 2 from human recombinant delta opioid receptor expressed in HEK293 cells
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 259.35, ALogP 2.13, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: WVOGJTDPPKAULY-UKFLZFGYSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 701.81, ALogP 2.47, HBA 16, HBD 5, PSA 242.72, QED 0.09
Compound (SMILES): CCN(CC)CC.[N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: YROSGUFYYQZGIZ-QPPABGKHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 507.45, ALogP -0.63, HBA 14, HBD 5, PSA 260.77, QED 0.15
Compound (SMILES): CN(C)CCCC1Sc2ccccc2Sc2ccccc21
InChIKey: MUBRJEKKJANJNX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 315.51, ALogP 5.33, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: KHWKBCMRKGFIMW-QQAZIOFSSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 573.55, ALogP -1.12, HBA 16, HBD 5, PSA 242.72, QED 0.17
Compound (SMILES): CCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: WBJPFNZDIGAQJZ-LPAAUACHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 631.67, ALogP 0.52, HBA 16, HBD 5, PSA 242.72, QED 0.13
Compound (SMILES): CCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: KCHOHNKSGJAFHP-GIQPGJFOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 589.59, ALogP -0.65, HBA 16, HBD 5, PSA 242.72, QED 0.15
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(-c3cccc(O)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: TTZVPMDLDRXOBE-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 625.58, ALogP -0.62, HBA 17, HBD 6, PSA 262.95, QED 0.13
Compound (SMILES): CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O
InChIKey: YKMYGBNWTYHDPH-IGTVFDLNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 506.5, ALogP -0.58, HBA 13, HBD 5, PSA 198.02, QED 0.26
Compound (SMILES): Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIKey: AMSNINGPDSUBHZ-FEPATLFLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSKbeta
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 564.77, ALogP 6.56, HBA 5, HBD 3, PSA 75.62, QED 0.29
Compound (SMILES): CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1
InChIKey: ZOXQYFLPDQGMDX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.48, ALogP 5, HBA 3, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.CCN(CC)CC
InChIKey: ZPLKROVOSJYVLQ-IGTVFDLNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 508.51, ALogP -0.34, HBA 13, HBD 5, PSA 198.02, QED 0.25
Compound (SMILES): CCN(CC)CC.Nc1nc(-n2cc(C3=CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: UUPUCLHXSXKMFB-HPLROQDGSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 613.61, ALogP -0.04, HBA 16, HBD 5, PSA 242.72, QED 0.18
Compound (SMILES): CCN(CC)CC.COC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: HDQUJZDMWUFOQY-CAUXPVPNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 591.52, ALogP -2.21, HBA 18, HBD 5, PSA 269.02, QED 0.14
Compound (SMILES): CCN(CC)CC.Cc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
InChIKey: FKIGLSSECQCGOV-LPAAUACHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 623.61, ALogP -0.02, HBA 16, HBD 5, PSA 242.72, QED 0.15
Compound (SMILES): CCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: JOGICFRTPNVZCB-QQAZIOFSSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 575.56, ALogP -1.04, HBA 16, HBD 5, PSA 242.72, QED 0.16
Compound (SMILES): CCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: LBMWWGFYSFEZBM-CWAAMZIZSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 542.53, ALogP 0.09, HBA 13, HBD 5, PSA 212.01, QED 0.21
Compound (SMILES): CCN(CC)CC.Cc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C@H](COS(=O)(=O)NC(=O)c6ccccc6O)[C@@H](O)[C@H]5O)c4n3)nn2)c1
InChIKey: SQNKJVUABBWIAW-LPAAUACHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 623.61, ALogP -0.02, HBA 16, HBD 5, PSA 242.72, QED 0.15
Compound (SMILES): CC(C)Cc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
InChIKey: WTPXAXZXURDUTN-GIQPGJFOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.59, ALogP -0.8, HBA 16, HBD 5, PSA 242.72, QED 0.16
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OAIHHTWVJPYAAD-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ccn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: ZIGJCKDOFQKJOD-MSUWDKDZSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 465.44, ALogP -0.97, HBA 12, HBD 5, PSA 199.12, QED 0.3
Compound (SMILES): CCN(CC)CC.Nc1cccc2c1ccn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: WYVSMAOUKYNPJL-MQQJNOBISA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.5, ALogP 0.9, HBA 9, HBD 5, PSA 164.11, QED 0.34
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: HPKODPVXLLIFGV-VSUJPGLOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 464.46, ALogP -0.91, HBA 12, HBD 5, PSA 202.78, QED 0.3
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)O1
InChIKey: ADBKFQWUZGAUGG-LUHWTZLKSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)C[C@H]1O
InChIKey: KABSMNWQLCVJMM-JYFIQMMLSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIKey: UMYNHJXBMLKKQX-LYCTWNKOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.45, ALogP 0.92, HBA 10, HBD 3, PSA 162.32, QED 0.48
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIKey: WEJDGADFKFYUII-LYCTWNKOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.46, ALogP 1.15, HBA 10, HBD 3, PSA 162.32, QED 0.52
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: RVJOHIQVGMBAIO-TZNCIMHNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.45, ALogP -1.22, HBA 12, HBD 5, PSA 194.94, QED 0.29
Compound (SMILES): CN1CCN(c2nc3ccc(Cl)cc3nc2OCc2ccccc2)CC1
InChIKey: CNRAIALELQBKRS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 368.87, ALogP 3.61, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: CIWNUMRVLNMGCJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.62, ALogP 3.58, HBA 5, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: HIIMHGSUGVDCIA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.92, ALogP 5.35, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: JFHMZHGXQYAMNI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 354.52, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XHQHCGIOFLGRDM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 358.94, ALogP 4.73, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: VZYCZNZBPPHOFY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1
InChIKey: LWLWWFQDABJJFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.55, ALogP 4.6, HBA 4, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: DLZHHHAYQFYTSH-QPPABGKHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.33, ALogP -0.81, HBA 13, HBD 5, PSA 212.01, QED 0.24
Compound (SMILES): CCN(CC)CC.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SULOQKDXYYBLTD-QPPABGKHSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay
Measurement: Ki = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 592.33, ALogP -0.97, HBA 13, HBD 5, PSA 212.01, QED 0.17
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: WKIGMBRNXRUKRS-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.26, ALogP -1.14, HBA 9, HBD 6, PSA 191.54, QED 0.24
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.CCN(CC)CC
InChIKey: LHLKVQYFKILFNG-WNEHWFFFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.31, ALogP -0.2, HBA 11, HBD 5, PSA 189.77, QED 0.14
Compound (SMILES): CCN(CC)CC.CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: MUMMMUCMQCQFST-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.19, ALogP -1.9, HBA 10, HBD 5, PSA 197.61, QED 0.33
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCN(CC)CC
InChIKey: GQCWMQZGMICAJL-WNEHWFFFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.24, ALogP -1.57, HBA 11, HBD 5, PSA 206.84, QED 0.16
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC(CO)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YXDWUVJPLSPSFV-VYFIMUGFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.24, ALogP -3.24, HBA 13, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CCN(CC)CC.COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: BHTKNPGMRZRQDW-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 434.26, ALogP -0.59, HBA 11, HBD 5, PSA 189.77, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCN(CCCCCCN(CCCN1C(=O)c3ccc(C)cc3C1=O)C1CCCCC1)C1CCCCC1)C2=O
InChIKey: AJIVYRHHGKFSDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 682.95, ALogP 7.81, HBA 6, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): N#CCCN(CCCCCCN(CCC#N)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: YVONJLKDCCOIRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 739.61 nM (pChEMBL 6.130000114440918)
Descriptors: MW 596.73, ALogP 4.35, HBA 8, HBD 0, PSA 128.82, QED 0.17
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCc1ccccc1)CCCN1C(=O)c2ccccc2C1=O)CCCc1ccccc1
InChIKey: ANHMENQCYCAXKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 990.83 nM (pChEMBL 6)
Descriptors: MW 726.96, ALogP 7.79, HBA 6, HBD 0, PSA 81.24, QED 0.06
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCN1C(=O)c2ccccc2C1=O)C1CCCCC1)C1CCCCC1
InChIKey: IPFHFZGETVWVEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 44.98 nM (pChEMBL 7.349999904632568)
Descriptors: MW 654.9, ALogP 7.19, HBA 6, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): O=C(O)CN(CP(=O)(O)O)[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: PQLOPNDFAZZBHL-BHNWBGBOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of the EPSP synthase PEP-Pi site by the compound expressed as apparent value
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.19, ALogP -1.87, HBA 7, HBD 7, PSA 222.36, QED 0.22
Compound (SMILES): CN(C)C1CCc2cc(O)c(O)cc2C1
InChIKey: JWLJBTDXCBIGBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 207.27, ALogP 1.52, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccc(O)cc2CC[C@@H]1N1CCCC1
InChIKey: GMNAIMRDLRVMPS-GMAHTHKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 433.38, ALogP 4.85, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1CN1CCCC1
InChIKey: WRQRXSLULFCZOJ-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 419.35, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C1N(c2ccc(Cl)c(Cl)c2)CCCN1[C@H](CN1CCCC1)c1ccccc1
InChIKey: NPDBPGDSXQAMCB-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 418.37, ALogP 5.46, HBA 2, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): O=C([C@@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@H]1CN1CCCC1
InChIKey: RJMVKKVRRJUURW-HUUCEWRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 399.39, ALogP 4.06, HBA 3, HBD 0, PSA 23.55, QED 0.77