lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)COc2c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc21
InChIKey: XWFYCUBZTUUOJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Displacement of [3H]5OH-tryptamine rat recombinant 5HT1D receptor
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1
InChIKey: ZINGRQZUIVEPKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1ccc2cc(CCN3CCNCC3)ccc2c1
InChIKey: AVSJNVNTDDYDEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 258.34, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1c(CCN2CCNCC2)ccc2cc(F)ccc12
InChIKey: KATOUFNMRLTTPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C(C)C)CC3)cccc2n1
InChIKey: HSIWZMIMFPOTCB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C4CC4)CC3)cccc2n1
InChIKey: KXHGSYJSIPFIRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.56, ALogP 3.8, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC4CC4)CC3)cccc2n1
InChIKey: VCTIQXJXIBDCGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIKey: BILQJDKHRSUCQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.53, ALogP 3.9, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: QZULXQOZSVRSHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.34, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SDGRGFPPQKHYGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.44, ALogP 1.74, HBA 6, HBD 3, PSA 165.26, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: VOIBPIUMDBLMON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 437.88, ALogP 2.63, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): NCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: YFDNOSFIXVRVDM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.35, ALogP 4.48, HBA 4, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: SQAJJIRLNALPSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.52, ALogP 3.4, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: INSXYAKGDZOZMK-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SOEJGQNHUGVVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 4211 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: HEBSTGMBBFDTPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 6277 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.91, ALogP 3.01, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BKTJWPUTHXVNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 5055 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.92, ALogP 2.88, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: DQBPLAVHDBWTPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 8566 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.37, ALogP 2.99, HBA 4, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: LXAUCMFDVSJMGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: GIQHYUIXZZZJQF-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: DFRRWIGBGSRDTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: QEDKPWFZXOCKMT-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.57, ALogP 4.18, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-FXAWDEMLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: NQQBNZBOOHHVQP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.31, ALogP 1.64, HBA 9, HBD 1, PSA 107.83, QED 0.66
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: YWGLKPMNDYPLCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 5534 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RDHOEFVZKJXQAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 7165 nM (pChEMBL 5.139999866485596)
Descriptors: MW 451.91, ALogP 3.02, HBA 4, HBD 3, PSA 122.12, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 4137 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: RAIITPDNSBACNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.4, ALogP 3.37, HBA 4, HBD 3, PSA 122.12, QED 0.49
Compound (SMILES): NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: ACMJXMGGOZMZJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-ZQGJOIPISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UYGNDEAYDITYQP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.52, HBA 4, HBD 4, PSA 120.96, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIKey: HORVIDXMQQVQAS-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 313.35, ALogP 3.19, HBA 5, HBD 1, PSA 70.78, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of wild-type JNK2 by isothermal calorimetry
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WTEMMOWSBJSVCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.5, ALogP 2.52, HBA 6, HBD 3, PSA 165.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: KBNLUWZXFHNUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 465.93, ALogP 3.4, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: RMXYGIHJODGJHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.97, ALogP 2.29, HBA 5, HBD 3, PSA 139.19, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRYHQJAOERFYMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 514.42, ALogP 2.4, HBA 5, HBD 3, PSA 139.19, QED 0.46
Compound (SMILES): NC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-CQSZACIVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: GHUNSPMEIRXTBW-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.43, ALogP 5.08, HBA 4, HBD 3, PSA 83.8, QED 0.48
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C.Cl
InChIKey: ZWDLBNCJWNENFF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha-1b receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.Cl
InChIKey: PBPYFBFMRYRLSM-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 536.69, ALogP 4.62, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NFCFDWBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-OXAAUTCPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: VCMSNKIQHBVCSW-VSEBXTFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: VCMSNKIQHBVCSW-BHGRFLGOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)C(=O)O
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 313K temperature
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 146.1, ALogP -0.5, HBA 3, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RULRLUFVKXIRNZ-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.44, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=C(CCc1cnn2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: PCUNTWOSLIUDRR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A expressed by [35S]GTPgammaS binding assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to PDGFRA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
InChIKey: KHDLZWDZNAKTKK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 390.47, ALogP 4.51, HBA 6, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1d receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CSCC2
InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal His-tagged human PARP15 catalytic domain (481 to 678 residues) expressed in Escherichia coli BL21 (DE3) cells up to 100 uM in presence of NAD+ incubated for 2 hrs by M-ELISA plate method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.25, ALogP 0.87, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KLPFPTSVYVEKOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 617.77, ALogP 6.06, HBA 7, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1
InChIKey: FKJNWJPAAVSRNX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.42, ALogP 2.15, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
InChIKey: XAQZJRAEQPCWMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.67, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.41
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1d receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1d receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NILUWUTCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: P24387
Assay: Binding affinity to human recombinant CRF binding protein
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome preincubated for 15 mins followed by addition of Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha-1b receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha-1b receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MKK7beta
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2nc(CCOc3ccc(C[C@H](OC)C(=O)O)c4sccc34)c(C)o2)c1
InChIKey: WAEQTAKZLFYNLE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 497.57, ALogP 5.15, HBA 8, HBD 1, PSA 100.25, QED 0.3
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha-1b receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-LURJTMIESA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: QJWFWOUODUTVCE-ZCFIWIBFSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 294.69, ALogP 1.8, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: ONHGGZJYRMVQKP-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta by luciferase reporter transactivation assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 81.79, QED 0.35
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
InChIKey: CLQWOCHQHSSRFZ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KMQXREKGCPOVGN-ZDUSSCGKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: PQASUWRZUBDZDW-AWEZNQCLSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): NC[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: VEQOEEQRVZZGQZ-AWEZNQCLSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.38, ALogP 5.37, HBA 4, HBD 3, PSA 83.8, QED 0.32
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C)c1
InChIKey: HRKVSQNBSGFSQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.43, ALogP 4.64, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc2ccccc2c1
InChIKey: FAIFAFUXFFWVNQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.54, ALogP 3, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13.[I-]
InChIKey: ASEVPQXQYZYISK-AWWHIPSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.48, ALogP 1.4, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): Cl.NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: LRMKVAABEFFIDK-GPCMIKKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIKey: NWIALXFYKPFWTR-VYOKXSSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: VYZRRRRJXDLIFG-KNLJMPJLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): COc1cc(C)cc2oc(=O)c(Cc3ccccc3)cc12
InChIKey: AOPKGUPAQXHRKK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.32, ALogP 3.7, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CC1)CC3
InChIKey: XMMYBZHHAZNWDZ-TYCQWZJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 356.47, ALogP 2.07, HBA 4, HBD 3, PSA 86.79, QED 0.77
Compound (SMILES): Oc1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XBPQMXFKKJADMC-WOUAJJJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 327.42, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.88