lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(O)c(O)c1
InChIKey: HFLGBNBLMBSXEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 138.17, ALogP 1.66, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(S)o2)cc1
InChIKey: RCICTPARDQGART-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 192.24, ALogP 2.33, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCCCNS(=O)(=O)C(C)C
InChIKey: LIMYKOPCOXOSMN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of GluR1 expressed in HEK cells
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.53, ALogP 1.59, HBA 4, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3cc(Br)ccc23)C1
InChIKey: ZQLQGTICMVYUAK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 307.23, ALogP 4.13, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3c(F)cccc23)C1
InChIKey: IZSJBPYSEIJUIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3c(Cl)cccc23)C1
InChIKey: PDSOEIDGYRDWNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 262.78, ALogP 4.02, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3c(Br)cccc23)C1
InChIKey: RRSSQIMFGRNMAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 307.23, ALogP 4.13, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CC1S/C(=N/N=C/CCSc2ccc(Cl)cc2)NC1=O
InChIKey: INSBQXWPOAUXGT-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.86, ALogP 3.42, HBA 5, HBD 1, PSA 53.82, QED 0.39
Compound (SMILES): CN1C2C=C(c3cnc4ccccc4c3)CC1CCC2
InChIKey: YTTBKUHBSPVOSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 2615 nM (pChEMBL 5.579999923706055)
Descriptors: MW 264.37, ALogP 3.87, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CN1CC2CC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: ZGOZTVRSYXOVHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: VVZFFKKDQOMJHK-FMTGAZOMSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant PTHR1 expressed in HEK293 cells co-transfected with CRE-Luc assessed as increase of adenylyl cyclase activity after 4.5 hrs by luciferase assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1318.59
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TZYSDNYELDWAAW-NPUXMWKKSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant PTHR1 expressed in HEK293 cells co-transfected with CRE-Luc assessed as increase of adenylyl cyclase activity after 4.5 hrs by luciferase assay
Measurement: EC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1301.6
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)COC(=O)CCCCC(=O)OC[C@@H](C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: IGRNIWSVXBNUIE-MIAQLPOASA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at recombinant PTHR1 expressed in HEK293 cells co-transfected with CRE-Luc assessed as increase of adenylyl cyclase activity after 4.5 hrs by luciferase assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1346.6
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as kynurenine release after 5 hrs by spectrophotometry
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)ccc1OC
InChIKey: QQORREJGDAZEMQ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.25, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cccc(O)c1OC
InChIKey: MOBNYRULIPETHC-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 278.35, ALogP 1.61, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C
InChIKey: XASQIRCTBNBYRV-RLAGABBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 669.87, ALogP 3.15, HBA 8, HBD 6, PSA 175.57, QED 0.2
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CC=C(c2cccc3ccccc23)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CQYCBPOPNRTYQV-JWTNKBFQSA-N
Target: Renin (SINGLE PROTEIN), Macaca mulatta
UniProt: Q6DLW5
Assay: Inhibition of renin in monkey plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 670.87, ALogP 2.89, HBA 7, HBD 5, PSA 157.3, QED 0.17
Compound (SMILES): COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C
InChIKey: YCTGZMYVONHILF-DNUNIWOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 632.89, ALogP 4, HBA 7, HBD 4, PSA 143.22, QED 0.16
Compound (SMILES): CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1
InChIKey: BTJIOQIVSIPVBA-XIWJLPDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in pH 7.4 buffer
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 628.9, ALogP 5.65, HBA 5, HBD 5, PSA 116.48, QED 0.1
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
InChIKey: VDYBDHDHYNXGPG-AKGWNBJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 612.77, ALogP 4.67, HBA 8, HBD 2, PSA 94.18, QED 0.25
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
InChIKey: YKAHCPSTICMMFK-ILFWFZRHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 601.79, ALogP 5.23, HBA 7, HBD 2, PSA 81.29, QED 0.23
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
InChIKey: QYBJMSXQFYUZHD-ZLWKXDTISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 631.77, ALogP 4.85, HBA 9, HBD 3, PSA 107.87, QED 0.14
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
InChIKey: HRBKKSHDZGRQIV-IEPGKUISSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.79, ALogP 4.15, HBA 8, HBD 2, PSA 84.53, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
InChIKey: DNDZDOQKOIGLKC-TXIALNMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 618.78, ALogP 3.67, HBA 8, HBD 2, PSA 101.6, QED 0.29
Compound (SMILES): COCCCN1C(=O)COC2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
InChIKey: YRPYLNFZCQQUNP-BNQSOOPWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 621.73, ALogP 3.09, HBA 9, HBD 1, PSA 108.03, QED 0.28
Compound (SMILES): COCCCN1C(=O)COC2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
InChIKey: HSJWUUYRCREWLB-BNQSOOPWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 637.8, ALogP 3.81, HBA 9, HBD 1, PSA 98.8, QED 0.28
Compound (SMILES): CCc1nc(N)nc(NCCc2ccccc2NC(=O)c2ccc(N)c(OC)c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: SQXBOADNRXSHPF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 653.78, ALogP 5.33, HBA 10, HBD 4, PSA 166.95, QED 0.11
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
InChIKey: MHVMWVABGVAGAO-CYTLCNBWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 611.78, ALogP 5.28, HBA 7, HBD 2, PSA 81.29, QED 0.24
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCO
InChIKey: IBLNNYVSIPKXRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56109
Assay: Inhibition of Helicobacter pylori recombinant zinc dependent class 2 Fba expressed in Escherichia coli JM109
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 229.12, ALogP -1.3, HBA 5, HBD 4, PSA 127.53, QED 0.25
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N)C3)c2c1
InChIKey: MBZJCLUPDBZVMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 225.29, ALogP 2.63, HBA 2, HBD 2, PSA 65.6, QED 0.78
Compound (SMILES): CNC1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: OWJCWMVVFCUPBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 239.32, ALogP 2.9, HBA 2, HBD 2, PSA 51.61, QED 0.85
Compound (SMILES): CCNC1CCC(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: SPOMJORBQNBLFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 253.35, ALogP 3.29, HBA 2, HBD 2, PSA 51.61, QED 0.88
Compound (SMILES): Cc1ccc(SC/C=N/N=C2\NC(=O)C(C)S2)cc1
InChIKey: VPSPZJZLFVXKIS-VGOFMYFVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 293.42, ALogP 2.68, HBA 5, HBD 1, PSA 53.82, QED 0.53
Compound (SMILES): CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: RSLKARIZRNNERP-CXTNQITHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.57, ALogP 2.97, HBA 10, HBD 5, PSA 167.92, QED 0.28
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: VLIKWDISZNWZHF-SEINPYIVSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.51, ALogP 2.02, HBA 11, HBD 5, PSA 177.15, QED 0.29
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIKey: QQRDIWZKGLBLEK-YWQGAKJTSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.49, ALogP 2.31, HBA 9, HBD 4, PSA 147.69, QED 0.4
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIKey: XIBZWQXVYROCKO-DQPYZKGWSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.53, ALogP 2.71, HBA 9, HBD 4, PSA 147.69, QED 0.29
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: WBAURESZKLTLSD-DCDYHQBJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.54, ALogP 2.63, HBA 10, HBD 5, PSA 167.92, QED 0.31
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)C[C@H]12
InChIKey: JPWMRQZYTCWJHW-SAPLOEGBSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC in human MDA-MB-468 cells in presence of [gamma-32P]ATP and ATP by immunoprecipitation method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(I)c1OC
InChIKey: VVMAWHYBPARZHV-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 434.27, ALogP 2.23, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(SC)c1OC
InChIKey: MKFJWCIOEBXNLP-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 338.47, ALogP 2.64, HBA 5, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: PGSFAKCMNLKKDT-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 336.43, ALogP 2.19, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: PFXPCDOQQVRYNP-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 348.49, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1
InChIKey: BJLQEYLWUSSEKH-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.43, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1Cl
InChIKey: UBUBRLUXOGROJH-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.24, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Cl)c1Br
InChIKey: NZMXNCUJPVJYBC-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 375.69, ALogP 3.33, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1Cl
InChIKey: YBXCOWRSGYAPSD-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 324.85, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Cl)ccc(O)c1OC
InChIKey: YRWFDYLZHYEKFL-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.8, ALogP 2.27, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(O)c1OC
InChIKey: ZQMWIMXUDSTEFT-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 308.38, ALogP 1.62, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(F)cc(O)c1OC
InChIKey: RVSWRUQARYLTGS-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.34, ALogP 1.75, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](NC(=O)OC)Cc2ccccc21)C(C)C
InChIKey: UBIZUKGLAHGVAL-FVEXOFTDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.73, ALogP 3.37, HBA 6, HBD 4, PSA 133.99, QED 0.29
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc(O)c1OC
InChIKey: NODNWTANTRFPNW-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.8, ALogP 2.27, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Br)c(Cl)cc(O)c1OC
InChIKey: XZJGINKCKLOPKC-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.69, ALogP 3.03, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCc1c(Cl)cc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: HPCYDJYPCSVTMW-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C
InChIKey: QLOUXMPMBXOQRJ-YGDRIEADSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.67, ALogP 3.68, HBA 5, HBD 4, PSA 109.38, QED 0.31
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(O)c1OC
InChIKey: UVEHPRQRFSJENI-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Cl)c(Br)cc(O)c1OC
InChIKey: HIUHIPDXUUSPDY-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.69, ALogP 3.03, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Br)c(Br)cc(O)c1OC
InChIKey: DCVJRBZAOIFCKY-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 436.14, ALogP 3.14, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[C@H](C)c1ccccc1
InChIKey: MJLGUTZCFJYYLS-MCNYKVIWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.72, ALogP 3.85, HBA 5, HBD 5, PSA 127.34, QED 0.26
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(Br)c1OC
InChIKey: NLIPZVMIMUCCIK-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(Br)c1[N+](=O)[O-]
InChIKey: LNTBHLCQBDWRLD-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.25, ALogP 2.29, HBA 6, HBD 2, PSA 104.94, QED 0.56
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(O)c1OC
InChIKey: BXLOXSAIDXDVKJ-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): COc1cccc(OCCCc2cccnc2)c1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: PJZBKGNAKHKHSH-IALVYGIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.69, ALogP 4.94, HBA 6, HBD 3, PSA 100.91, QED 0.31
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Cl)c(C)cc(O)c1OC
InChIKey: BQVJWRUFBDMFGQ-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 326.82, ALogP 2.58, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(C)c(C)cc(O)c1OC
InChIKey: WRNAXPBXLHSIHF-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 306.41, ALogP 2.23, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1
InChIKey: NDYWSAOJDYTMLE-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: XZLFXZZCYRJLTI-IPPITQEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.68, ALogP 4.5, HBA 6, HBD 3, PSA 106.58, QED 0.22
Compound (SMILES): CN1CCN(CCOc2cccc3c(=O)nc(N4CCOCC4)oc23)CC1
InChIKey: VHZNVVHHKBDNAR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.44, ALogP 0.65, HBA 8, HBD 0, PSA 71.28, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIKey: QYSIPVATUUSMKJ-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.62, HBA 5, HBD 2, PSA 88.5, QED 0.89
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1F
InChIKey: ZKFYKFLDTDNMAW-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.4, ALogP 2.32, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1Cl
InChIKey: PUHPHTLOURQFMV-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1Br
InChIKey: LTYLKFKJUXNUBZ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 385.3, ALogP 2.94, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIKey: WUJXZJYOTMYIOZ-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.37, ALogP 4.07, HBA 4, HBD 1, PSA 68.27, QED 0.77
Compound (SMILES): CCCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1
InChIKey: NDOACRCCZRNDRC-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 320.43, ALogP 2.57, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(OC)cc(O)c1OC
InChIKey: GCJKEKZCWSLFAI-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 308.38, ALogP 1.62, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Br)c(OC)cc(O)c1OC
InChIKey: CVXIMYJJWYDMCF-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN1CC2=C(NC(=S)NC2c2ccc(C)cc2)/C(=C/c2ccc(C)cc2)C1
InChIKey: SQIIYCCGOMTDRN-DEDYPNTBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.57, ALogP 4.5, HBA 2, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): N[C@@H](CC(=O)N1CCN2C(=O)OCC2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: WIWRFTLQMOANJE-DQQHLDFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.33, ALogP 1.03, HBA 4, HBD 1, PSA 75.87, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCN2C(=O)NCC2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: PTVKVYARZKVYDP-DQQHLDFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 356.35, ALogP 0.6, HBA 3, HBD 2, PSA 78.67, QED 0.78
Compound (SMILES): Clc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: OVDUYMDKXHUHFR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 474.95, ALogP 4.53, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CCCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1Cl
InChIKey: YCVHXXNYLSKBKJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 354.88, ALogP 3.22, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Br)c(C)cc(O)c1OC
InChIKey: WPPXGSPIOUEOGW-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 371.27, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CN1CC2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCN2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: GHZWIRFLEXBCGB-GSWSGAQRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 370.38, ALogP 0.94, HBA 3, HBD 1, PSA 69.88, QED 0.8
Compound (SMILES): CCN1CC2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCN2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: DCQJEMODMJQWDE-RKQZEXJJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.4, ALogP 1.33, HBA 3, HBD 1, PSA 69.88, QED 0.78
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc(OCc3ccccn3)ccc12
InChIKey: ZXDDGAPWFHIYNA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): Fc1ccc(F)c2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: UWTDRYIQCPGWSN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.49, ALogP 4.15, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIKey: FGBGEKHVEJJJLT-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W mutant
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.41, ALogP 3.42, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(C)c1OC
InChIKey: RHHXXLIDDWPLIK-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 306.41, ALogP 2.23, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CCc1c(Br)cc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC
InChIKey: OFVIWVBNYVKRLE-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.3, ALogP 2.94, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): CCc1cc(O)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1CC
InChIKey: YDAJJJBQJSTNFN-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 334.46, ALogP 2.74, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
InChIKey: VLAIFILYVFVDAN-ZNZIZOMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.68, ALogP 4.76, HBA 4, HBD 2, PSA 62.83, QED 0.44
Compound (SMILES): N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccccc3)CC2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: IHPPITOISRXEJR-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.47, ALogP 2.51, HBA 3, HBD 1, PSA 69.88, QED 0.69
Compound (SMILES): Cc1c(OCc2ccccn2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: FDRZCPOXPZQZQP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): Cc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: QNOWPIAIUWJQEZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.53, ALogP 4.19, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIKey: IGNHXBIHPUPVIZ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W mutant
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 362.41, ALogP 1.6, HBA 7, HBD 1, PSA 82.49, QED 0.84
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIKey: WYDSOLLGSBEWGV-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W mutant
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.41, ALogP 1.9, HBA 6, HBD 1, PSA 73.26, QED 0.86
Compound (SMILES): CCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1
InChIKey: SKRQYXAPIDILOG-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 290.41, ALogP 2.47, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate in human liver microsome for 20 mins by HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)CC2C1)Cc1cc(F)c(F)cc1F.O=C(O)/C=C/C(=O)O
InChIKey: ZFWVIDHLBAMRKB-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.46, ALogP 2.65, HBA 3, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc(OCc3cccnc3)ccc12
InChIKey: KUNPNPUUTYJWFM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: ROBUSLZBFPYNBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by HTRF assay in presence of ATP
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): c1cncc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)c1
InChIKey: QKYBNRACKLQSIG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): c1ccc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)nc1
InChIKey: HOLNDMDFKLWNIW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cn3c(=O)n(N)c(=O)c(C4CC4)c3c2OC)C1
InChIKey: HMLLJNBOXSQGNB-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W mutant
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.41, ALogP 1.44, HBA 7, HBD 1, PSA 81.97, QED 0.83
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Cl)c(Cl)cc(O)c1OC
InChIKey: FTGYSZBLJCFDON-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Cl)c(OC)cc(O)c1OC
InChIKey: URYSFLTUDQDOLY-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.82, ALogP 2.28, HBA 5, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(Br)ccc(O)c1OC
InChIKey: OFDBZTWNYSKFOY-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(C)c(Cl)cc(O)c1OC
InChIKey: YJEZHCBVIPUWFW-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 326.82, ALogP 2.58, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(Cl)c1OC
InChIKey: MJPCQTFHQPZUOE-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 342.82, ALogP 2.28, HBA 5, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: FPPNIZRQSHPWLQ-KQKLXVRHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.75, ALogP 5.4, HBA 4, HBD 4, PSA 89.79, QED 0.31
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3ccccc3c2)cc1
InChIKey: LGNBQFHEQKEZPV-ROJLCIKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.68, ALogP 6.07, HBA 5, HBD 2, PSA 51.75, QED 0.23
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(OCc3cccnc3)cccc12
InChIKey: FMLSBWBOZRRTSZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(c3ccc(-c4nnc(Cc5ccncc5)o4)nn3)CC1)O2
InChIKey: ZSJICZMNRMEJDA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47