lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2csc(Nc3ccncc3)n2)nc1
InChIKey: KRUIVFJOWFQMLT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3c(C(F)(F)F)cccc3c1CC2
InChIKey: NSJAYSAFWGEXDS-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.29, ALogP 4.36, HBA 2, HBD 3, PSA 73.32, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CCc1cc(C(=O)O)c(O)cc1-3
InChIKey: UOGGLOWBPARNFY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.31, ALogP 3.21, HBA 3, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c3c([nH]c2c1)-c1cc(O)c(C(=O)O)cc1CC3
InChIKey: JXRDZBFBDJKCBF-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.3, ALogP 3.04, HBA 3, HBD 4, PSA 110.62, QED 0.58
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3cccc(-c4ccccc4)c3c1CC2
InChIKey: MARNUACHJBLVOP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 5, HBA 2, HBD 3, PSA 73.32, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3ccc(-c4ccccc4)cc3c1CC2
InChIKey: RWZNOGQAISNHLR-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 355.39, ALogP 5, HBA 2, HBD 3, PSA 73.32, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1
InChIKey: DLMOCBVVFUSPIJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.51, ALogP 3.17, HBA 5, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc([S+](C)[O-])cc2)c(CN(C)C)c1
InChIKey: ROTSFLNCGRVNJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.51, ALogP 2.19, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): CNCc1cc(S(=O)(=O)N(C)CCO)ccc1Oc1ccc(SC)cc1
InChIKey: LLPNSVGNDQVJJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.53, ALogP 2.53, HBA 6, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CNCc1cc(S(=O)(=O)N(C)CCO)ccc1Oc1ccc([S+](C)[O-])cc1
InChIKey: ROAAYEPJLBXMLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 1.55, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1F
InChIKey: ANIFHKBWUXCCBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.47, ALogP 3.05, HBA 5, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): C(=C/c1ccccc1)\CCN(Cc1cccc2ccccc12)n1cncn1
InChIKey: YDBBWJUMNOMPOK-IZZDOVSWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 354.46, ALogP 4.67, HBA 4, HBD 0, PSA 33.95, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: GNPOOWLKRVOXNU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 349.37, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(=O)n2nc(C)c(-c3ccc(Br)cc3)c2[nH]1
InChIKey: OTGMHGDNTDQIRU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 410.27, ALogP 4.44, HBA 4, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccccc1
InChIKey: IKYYKCNVMQCPCN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 301.35, ALogP 3.67, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): Cc1nn2c(=O)cc(CSc3nnnn3-c3ccccc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: DDZRZQACSZXKFS-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.93, ALogP 3.92, HBA 8, HBD 1, PSA 93.76, QED 0.41
Compound (SMILES): Cc1nn2c(=O)cc(CSc3ccc(Cl)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: ZCIHEFRKHFWAAJ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 416.33, ALogP 5.6, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C1C=C(CC(C(=O)O)C(=O)O)C(=O)c2ccccc21
InChIKey: QHEACYVQNLNUBE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 274.23, ALogP 1.17, HBA 4, HBD 2, PSA 108.74, QED 0.8
Compound (SMILES): O=C1C=C(CCC(C(=O)O)C(=O)O)C(=O)c2ccccc21
InChIKey: QDKMUEZHEIKUSI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 288.25, ALogP 1.56, HBA 4, HBD 2, PSA 108.74, QED 0.8
Compound (SMILES): CC1=C(SCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: YQPMAEULEMJCMG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to MKK7 (unknown origin) expressed in HEK293 cells assessed as dissociation constant by kinomescan method
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.31, ALogP 2.55, HBA 4, HBD 1, PSA 71.44, QED 0.91
Compound (SMILES): O=C1C(Br)=C(Br)C(=O)c2ncccc21
InChIKey: CPZKOUMVYNIHQE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.94, ALogP 2.46, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): O=C(O)CSC1=C(SCC(=O)O)C(=O)c2ncccc2C1=O
InChIKey: AIVVBVQUWBLFNA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 1.31, HBA 7, HBD 2, PSA 121.63, QED 0.79
Compound (SMILES): O=C(O)CCSC1=C(SCCC(=O)O)C(=O)c2ncccc2C1=O
InChIKey: PFUFYMORJBXZLH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 2.09, HBA 7, HBD 2, PSA 121.63, QED 0.71
Compound (SMILES): CNc1ccc(/C=C/c2cc3ccc(OC)cc3o2)cc1
InChIKey: IXTBLXIUSQISOJ-WEVVVXLNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 fibril formation by thioflavin T formation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.34, ALogP 4.65, HBA 3, HBD 1, PSA 34.4, QED 0.75
Compound (SMILES): COc1ccc2oc(/C=C/c3ccc(N(C)C)c(OC)c3)cc2c1
InChIKey: QQQCTWMQWZDFOG-FNORWQNLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 fibril formation by thioflavin T formation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.39, ALogP 4.69, HBA 4, HBD 0, PSA 34.84, QED 0.68
Compound (SMILES): COc1ccc2cc(/C=C/c3ccc(N(C)C)c(OC)c3)oc2c1
InChIKey: XUBJIZPIJGVYEF-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 fibril formation by thioflavin T formation
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.39, ALogP 4.69, HBA 4, HBD 0, PSA 34.84, QED 0.68
Compound (SMILES): CC[NH+](CC)CC.Cc1cc2c(c(=O)o1)C(/C=C/C=C1\O[B-](F)(F)Oc3cc(C)oc(=O)c31)=[O+][B-](F)(F)O2
InChIKey: QYSWUTHNIXGXTD-ULGYHFFCSA-O
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.88
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(N(C)C)cc1)=[O+][B-](F)(F)O2
InChIKey: YMILSBFGDQXRSH-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 347.13
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)cc1)=[O+][B-](F)(F)O2
InChIKey: GNGGNIBVBQPZGF-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.95
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c(=O)o1
InChIKey: HEVVWTXGHMEBER-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.15, ALogP 3.31, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2
InChIKey: HAPQNLDLFPOYRH-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.05
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: HQKLBPYALIMCPG-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C2=[O+][B-](F)(F)Oc3cc(/C=C/c4ccc(N(C)C)cc4)oc(=O)c32)cc1
InChIKey: JRENUIFCFISKCR-KAVGSWPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.3
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1
InChIKey: VBQIGZXKOUQUAG-KAVGSWPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.5, ALogP 4.54, HBA 6, HBD 1, PSA 73.99, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C2=[O+][B-](F)(F)Oc3cc(/C=C/c4ccc(N(C)C)cc4)oc(=O)c32)cc1
InChIKey: MIBCJWIBENVZMX-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.26
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ncccn2)CC1
InChIKey: VTMUIAZGURXLKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.53, ALogP 2.58, HBA 8, HBD 0, PSA 72.08, QED 0.42
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIKey: XXTVGXWXLWZKLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.52, ALogP 1.8, HBA 9, HBD 0, PSA 77.65, QED 0.52
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIKey: UAXRSLBOYVFMKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.59, ALogP 3.56, HBA 8, HBD 0, PSA 64.76, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: HTJLSQXHFGHFGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortex membrane
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 422.49, ALogP 1.57, HBA 8, HBD 0, PSA 85.49, QED 0.57
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-MOPGFXCFSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain SERT
Measurement: Ki = 2793 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)Cc1ccccc1C(=O)O2
InChIKey: IINBYWSKVUDFBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.51, ALogP 2.77, HBA 4, HBD 0, PSA 53.09, QED 0.75
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2
InChIKey: LJXKGVYWGPLJGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.51, ALogP 3.02, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc12
InChIKey: PSRPOZWPJIGRFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.51, ALogP 3.14, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)NC(=O)c1ccccc12
InChIKey: RCMWUIMATFNCDT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.5, ALogP 2.26, HBA 3, HBD 1, PSA 55.89, QED 0.89
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)c1ccccc1C(=O)N2C
InChIKey: RMEZYLOXHPBCFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 384.52, ALogP 2.6, HBA 3, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Cc2nc(-c3ccccn3)cs2)nc1
InChIKey: PRDBWXKZNUDZAP-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.33, ALogP 3.19, HBA 4, HBD 0, PSA 38.67, QED 0.72
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: FAXWKQAPUYLLPC-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.34, ALogP 4.55, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): c1ccc(-c2csc(-c3ccccn3)n2)nc1
InChIKey: AQRRBNTVDFDFLM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): c1ccc(-c2csc(Nc3ncccn3)n2)nc1
InChIKey: QAINFPRHEISSOY-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.31, ALogP 2.74, HBA 6, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3cc(-c4ccccc4)ccc3c1CC2
InChIKey: ZXPOAULTJDXXPJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.39, ALogP 5, HBA 2, HBD 3, PSA 73.32, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(cc1O)-c1[nH]c3cc(C4CCCCC4)ccc3c1CC2
InChIKey: ATWVRTSGPNMRHC-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.44, ALogP 5.39, HBA 2, HBD 3, PSA 73.32, QED 0.57
Compound (SMILES): Cc1cccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)c1
InChIKey: IKPAWXAYJQPZQE-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.42, ALogP 5.31, HBA 2, HBD 3, PSA 73.32, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc3c4c([nH]c3c2)-c2cc(O)c(C(=O)O)cc2CC4)cc1
InChIKey: PSZGPPRBPMPRLQ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.42, ALogP 5.31, HBA 2, HBD 3, PSA 73.32, QED 0.45
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c3c([nH]c2c1)-c1cc(O)c(C(=O)O)cc1CC3
InChIKey: JKTYCBUCLGAIIJ-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor in Ba/F3 cells assessed as activation of Stat5 response element-driven reporter gene expression
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.45, ALogP 5.62, HBA 2, HBD 3, PSA 73.32, QED 0.42
Compound (SMILES): CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C
InChIKey: QIWQQMZFTOCFGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.51, ALogP 3.22, HBA 5, HBD 1, PSA 72.63, QED 0.79
Compound (SMILES): Cc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1[S+](C)[O-]
InChIKey: GUEUKMXCMIUBEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.23, HBA 5, HBD 1, PSA 95.69, QED 0.77
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: QKHHOTYFRWNZNT-LULLPPNCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.38, ALogP 0.41, HBA 8, HBD 6, PSA 139.84, QED 0.44
Compound (SMILES): Oc1ccc(CCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2O)c(O)c1
InChIKey: DHNFDTBTJFVKKB-HCXYKTFWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.38, ALogP 0.41, HBA 8, HBD 6, PSA 139.84, QED 0.44
Compound (SMILES): Oc1ccc(CCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: VKPLFXIZRJUMEW-IPEFDXMUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 510.49, ALogP -1.48, HBA 12, HBD 8, PSA 198.76, QED 0.22
Compound (SMILES): Cc1nn2c(=O)cc(CSc3ccc(Cl)cc3)[nH]c2c1-c1ccccc1
InChIKey: CZXAIVHDMPNRSN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.89, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2c1-c1ccccc1
InChIKey: OZTNLSWUITVCKM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 351.41, ALogP 4.82, HBA 3, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCCc1c(-c2ccccc2)[nH]c2c(-c3ccccc3)c(C)nn2c1=O
InChIKey: SCYRREOSJKCYRI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 4.62, HBA 3, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc(OC)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: RCDWVUYQXMKSCU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 379.85, ALogP 4.58, HBA 4, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: XATVOMBATOYURF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): O=C(O)CSC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: DLPXDGDDLLFSPQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 338.36, ALogP 1.91, HBA 6, HBD 2, PSA 108.74, QED 0.81
Compound (SMILES): O=C(CSC1=C(SCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIKey: XFRKUIZHPLHNOL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant CDC25B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 518.61, ALogP 5.23, HBA 8, HBD 0, PSA 86.74, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C[C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIKey: PQFHVDFLICEIKC-RTWAWAEBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(C[C@@H]3C[C@@H]3c3ccccc3)CC2)c(C)c1
InChIKey: PQFHVDFLICEIKC-LEWJYISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.48, ALogP 4.23, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc(N2CCN(C[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1
InChIKey: OIHWZRQFQMFEOO-FYYLOGMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.51, ALogP 4.4, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN([C@H](C)[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1
InChIKey: JUUPBTSCNSERAG-KIFXHHALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2S receptor in membrane suspensions by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.53, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1
InChIKey: AGNZQYJMKVYRGE-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 4.49, HBA 6, HBD 1, PSA 79.98, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1/C=C/C1=[O+][B-](F)(F)Oc2cc(/C=C/c3ccc(N(C)C)cc3)oc(=O)c21
InChIKey: LIFAYBWLALOMBS-GNXRPPCSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.16
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cc(/C=C/c2ccc(N(C)C)cc2)oc1=O
InChIKey: AHGYLHPHMRGXIH-GNXRPPCSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.36, ALogP 5.25, HBA 6, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(C3CC3)cc3cc(O)ccc23)cc1
InChIKey: WLCNMXHJDTTWKE-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.48, ALogP 6.98, HBA 3, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: VQVMRAKFGMGHHR-SFQUDFHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.52, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): CC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: MMFRVJDOHBKSPA-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.52, ALogP 7.3, HBA 3, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: AUURCJRXNDZHEQ-QGOAFFKASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.55, ALogP 7.84, HBA 3, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): COc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1
InChIKey: DBPAJDMWHCRIQQ-ZYMOGRSISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): CSc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1
InChIKey: UMIVGAIVAKLKCS-ZYMOGRSISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.52, ALogP 3.96, HBA 4, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: HPZQRZGIVBISRG-WHCXFUJUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.45, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=CCN(c2ncccc2Cl)CC1
InChIKey: WECMDXJIAXDLHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.23, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C1=CCN(c2ncccc2Cl)CC1
InChIKey: XBRNNVOIGSDIGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.22, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1=CCN(c2ncccc2Cl)CC1
InChIKey: BVVULFOSJZIUFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.68, ALogP 4.82, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)C1=CCN(c2ncccc2Cl)CC1
InChIKey: MLDQSQZWOMTCER-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.22, ALogP 4.3, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1=CCN(c2ncccc2Cl)CC1
InChIKey: LXKZZURDIKAFEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 2746 nM (pChEMBL 5.559999942779541)
Descriptors: MW 416.23, ALogP 5.18, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): COc1cccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)c1
InChIKey: KCKYKKXTUFYWJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.54, ALogP 4.65, HBA 6, HBD 1, PSA 77.75, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCOc2ccccc2F)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: HPMAULOMROHVND-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.5, ALogP 4.78, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCOc2ccc(F)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: OBELDXAPABKCRQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.5, ALogP 4.78, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCOc2ccc(Cl)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: UDPLOYMVEYOVLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.95, ALogP 5.29, HBA 5, HBD 1, PSA 68.52, QED 0.39
Compound (SMILES): COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIKey: KKJKFIXAOCPHCK-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 408.45, ALogP 3.45, HBA 6, HBD 3, PSA 100.91, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIKey: CFZYEDWPJIKRMN-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.48, ALogP 3.4, HBA 6, HBD 4, PSA 120.78, QED 0.36
Compound (SMILES): C[C@H](Cc1cccc(Oc2cccc(C(=O)O)c2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SDXNMKXISDPYTA-MWTRTKDXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.91, ALogP 5.08, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCN(CC(=O)N(C)Cc1ccc(C2=NCCN2)cc1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: IVAABIRXQVPZLC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.63, ALogP 3.56, HBA 6, HBD 1, PSA 82.83, QED 0.37
Compound (SMILES): O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C2=NCCN2)nc1
InChIKey: DNIPCQILANYFNK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.53, ALogP 2.59, HBA 7, HBD 3, PSA 113.3, QED 0.37
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIKey: SAEHJKSEOLSBPF-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease expressed in Escherichia coli by fluorescence technique
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 563.75, ALogP 4.36, HBA 5, HBD 1, PSA 86.79, QED 0.23
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
InChIKey: MGFVBQGVHXKXEE-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV1 protease expressed in Escherichia coli by fluorescence technique
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.77, ALogP 4.75, HBA 5, HBD 1, PSA 86.79, QED 0.21
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc1OC2(C)C
InChIKey: MMLKSIKVJTUKCI-QNXUMSQRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosome membrane
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.57, ALogP 6.93, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
InChIKey: AZFVTCVHYZGGQC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant renin by fluorescence technique
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.74, ALogP 5.9, HBA 3, HBD 1, PSA 52.65, QED 0.18
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OOKIJVLUCWYHJJ-RSUWNVLCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.72, ALogP 1.49, HBA 10, HBD 3, PSA 131.62, QED 0.25
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XBEYTDKCEMOOOY-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 560.74, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.2
Compound (SMILES): CON(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PWQJUKHXFSFTDU-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.76, ALogP 1.34, HBA 10, HBD 3, PSA 134.86, QED 0.23
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: COPZNAKEDRBOSH-DYRGRVSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.34, ALogP 2.59, HBA 9, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: OHILWTLVFBEXEL-DHTGQPOCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 508.36, ALogP 2.6, HBA 10, HBD 3, PSA 131.62, QED 0.33
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: MDEWERGSQOMPDJ-UOCLLMPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 489.99, ALogP 2.66, HBA 10, HBD 3, PSA 122.39, QED 0.26
Compound (SMILES): COc1ccc(OC)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: YQPCMZCRQXUVAU-GHVWTTSJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.88, ALogP 2.02, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): COc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: DVJBTFRGRNLCBG-WUFOEMFESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.85, ALogP 1.72, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc21
InChIKey: ZGLFUGCOCLZCQG-XWAOVWAASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 397.87, ALogP 2.36, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: MDXJZLUZXYPXEJ-LTGZKZEYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.63, ALogP 9.01, HBA 3, HBD 2, PSA 66.76, QED 0.15
Compound (SMILES): Cn1cnc2c(C(=O)NCC(=O)O)nccc21
InChIKey: DMQMBVJEKHVQKP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 234.22, ALogP -0.22, HBA 5, HBD 2, PSA 97.11, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1nccc2c1ncn2-c1ccccc1
InChIKey: HCXCYWQJJPLWSH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.29, ALogP 1.23, HBA 5, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): O=C(O)CNC(=O)c1nccc2c1ncn2Cc1ccccc1
InChIKey: HELPXFNVKCWGHN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.31, ALogP 1.29, HBA 5, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)c1nccc2c1ncn2-c1ccc(Br)cc1
InChIKey: RSYUDLMACGUEAE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 by fluorescence energy transfer analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.18, ALogP 2, HBA 5, HBD 2, PSA 97.11, QED 0.73