lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: HAILKAWGCAASKR-CMZTTYMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 504.58, ALogP 2.54, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHJXRHNUFXHMEV-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1079.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: AWLKNBWKVMBAKT-FDXPNMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 943.11, ALogP 3.08, HBA 10, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): O=C(c1ccncn1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: GDZWYFZOGVMUEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.56, ALogP 4.79, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3sc(C(=O)NO)cc3c2)cc1
InChIKey: FFJOTRGZBMVGIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.4, ALogP 2.96, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: QIPISTDFCOPXCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 131.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.49, ALogP 2.03, HBA 8, HBD 1, PSA 92.32, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): O=C(CCCCCCN(CCCc1ccccc1)CCc1ccccc1)NO
InChIKey: GTDMSABOJZDMGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.55, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.28
Compound (SMILES): CCCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: XQZLCAHTPXINJY-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.17, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2-c2ccccc2)c2ccccc21
InChIKey: RONAYXZXQCHUAB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.52, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: SWJAFTBYNQPGLT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.38, ALogP 2.78, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)c1
InChIKey: AANVAJYRZQWBOW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 444.45, ALogP 2.48, HBA 7, HBD 2, PSA 123.41, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccncc4)cc3c2=O)cc1
InChIKey: AJEGOTWMEXMHFK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.41, ALogP 1.86, HBA 7, HBD 2, PSA 127.07, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIKey: YOFJHCFIKFPSLE-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of human OAT3 expressed in HEK cells assessed as reduction of [3H]-estrone sulfate uptake by radioactivity counting analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 444.45, ALogP 2.48, HBA 7, HBD 2, PSA 123.41, QED 0.45
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1
InChIKey: HDNMYVBBUPHVAM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.87, ALogP 4.69, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): CN(C)CCCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: SAQZCYVBJOWEGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 415.34, ALogP 4.28, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: AOWUKXFBPGVBDW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.5, ALogP 2.69, HBA 5, HBD 1, PSA 95.05, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: RCZSEZGNROFIGF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.43, ALogP 3.91, HBA 4, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2C1CCCC1
InChIKey: PBZQJZHVFLVQJI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.43, ALogP 4.27, HBA 3, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CC(C)CN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: KZANNUSSMQLOLC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.41, ALogP 3.98, HBA 3, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): Nc1c(Nc2ncnc3ccncc23)cccc1[N+](=O)[O-]
InChIKey: XVYIZCXCVOCNIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 282.26, ALogP 2.26, HBA 7, HBD 2, PSA 119.86, QED 0.43
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(-c4ccccc4)cc23)C1(C)C
InChIKey: AVZZJQBTDOHRFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PEATXQQSUKEHHE-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KQYOQEZNUIXORM-AIBWNMTMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.63, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: CIUMTXQEHQJOHY-PMCHYTPCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.61, ALogP 5.23, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(=O)CCCCC[C@H](Nc1cncs1)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: DOEIGWXAPHHZRA-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.57, ALogP 5.77, HBA 5, HBD 2, PSA 71.09, QED 0.39
Compound (SMILES): CSCC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: YZUULZTWWLJGAW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 293.43, ALogP 3.9, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(=O)SCC(=O)CCCCCCC(=O)Nc1ccccc1
InChIKey: OCDCFMXSXAYLLI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 321.44, ALogP 3.81, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(NO)c1cc2ccc(NS(=O)(=O)Cc3ccccc3)cc2s1
InChIKey: UQLATGJPYUOBQG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.43, ALogP 2.96, HBA 5, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NO)c1cc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2s1
InChIKey: FCGWIBHVSXLROC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.47, ALogP 3.97, HBA 5, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)(c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1
InChIKey: ZHEHWUZZTBEFJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse liver HDAC1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.49, ALogP 3.25, HBA 5, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: KYBZSOAEPBZBSJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 5.86, HBA 2, HBD 2, PSA 65.2, QED 0.34
Compound (SMILES): NCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: IQTNNPZWBIUVSN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.93, ALogP 4.27, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): NNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: BVLYSNMAQHJAEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 331.18, ALogP 2.82, HBA 6, HBD 3, PSA 88.75, QED 0.51
Compound (SMILES): COc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1
InChIKey: AURPLPVPCDLQBS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.43, ALogP 2.92, HBA 6, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cc(F)c(O)c(F)c1
InChIKey: HVWRJWLBELGFOQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.4, ALogP 4.02, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): NC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: IHAOAKQKZVQAQJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.45, ALogP 3.14, HBA 4, HBD 1, PSA 77.98, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: ICGYHHIJQXSEQH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 394.43, ALogP 3.74, HBA 4, HBD 1, PSA 72.19, QED 0.54
Compound (SMILES): CCCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: CBENYCNPSOQXRJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.39, ALogP 3.74, HBA 3, HBD 0, PSA 49.03, QED 0.86
Compound (SMILES): CC(C)N1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: CMTTUUPRKZPDHM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.39, ALogP 3.74, HBA 3, HBD 0, PSA 49.03, QED 0.84
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: WXNGKWCJSFHFSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: BNGOGZNXYPKZAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.36, ALogP 3.35, HBA 3, HBD 0, PSA 49.03, QED 0.85
Compound (SMILES): COCc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: FRSWCIYESSAJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 383.53, ALogP 5.08, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): Nc1ccccc1Nc1ncnc2ccncc12
InChIKey: VUXXEMFLKQIGNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.27, ALogP 2.35, HBA 5, HBD 2, PSA 76.72, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-ZENJXJHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C
InChIKey: QCHYCIPXDVXRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.51, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-TWECRCJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: BSAUJKOGNGJSIC-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.68, ALogP 6.24, HBA 6, HBD 3, PSA 96.11, QED 0.18
Compound (SMILES): COc1ccc2[nH]c(C)c(CN[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(-c4ccccc4)c3)c2c1
InChIKey: LGSFNRNTFPEYSX-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.67, ALogP 6.79, HBA 4, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: KHWFDRKDQCSBEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 441.58, ALogP 5.39, HBA 4, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): O=C(CCCCCNC(=S)CS)Nc1ccccc1
InChIKey: CBXKYVKKTTWFTM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.46, ALogP 3.03, HBA 3, HBD 3, PSA 41.13, QED 0.39
Compound (SMILES): O=C(CS)CCCCCCC(=O)Nc1ccccc1
InChIKey: UJRMRSNAFIQQLD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.4, ALogP 3.46, HBA 3, HBD 2, PSA 46.17, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: ALYLGVYHLHSTHO-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.49, ALogP 4.5, HBA 6, HBD 3, PSA 105.82, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=S)NO)Nc1ccccc1
InChIKey: ACTCIZNGYQFLMA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.39, ALogP 3.27, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(NO)c1cc2ccc(NS(=O)(=O)c3ccccc3)cc2s1
InChIKey: IFPGNGODZHXKJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.41, ALogP 2.82, HBA 5, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): O=C(NO)c1cc2cc(NC(=O)c3cccc4ccccc34)ccc2s1
InChIKey: FSBZYLBTSUIPTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 1069.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.41, ALogP 4.43, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: YOKJODNAAKQIBZ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.41, ALogP 2.59, HBA 5, HBD 3, PSA 95.08, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 75.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NO
InChIKey: IBTHLALMSXBAFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.88, ALogP 2.83, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: BZDRLTZGNVDUFJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.93, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C(CCCCCC(=O)N(CC(=O)Nc1cccc2cccnc12)CC(=O)Nc1cccc2cccnc12)NO
InChIKey: SBMGJAVTUPAYSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.6, ALogP 3.64, HBA 7, HBD 4, PSA 153.62, QED 0.12
Compound (SMILES): Clc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: ZSEJKLXYMYILHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.11, ALogP 6.32, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): NCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: YJDGJKULBWAHHK-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.87, ALogP 3.11, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: DWRKFAJEBUWTQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.2, ALogP 3.26, HBA 5, HBD 0, PSA 49.17, QED 0.86
Compound (SMILES): CS(=O)(=O)OCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: QIMASXGTWQEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.26, ALogP 1.83, HBA 8, HBD 0, PSA 92.54, QED 0.67
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCc1ccccc1
InChIKey: ZVJJJFLRYHVRLN-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.31, ALogP 1.28, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(OC)cc4)c(=O)c3c2)cc1
InChIKey: DOADCMDDDNIBIH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.48, ALogP 3.39, HBA 6, HBD 1, PSA 82.45, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)c1
InChIKey: ZQVGPQMOIOLUQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.44, ALogP 3.52, HBA 5, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIKey: WMRPTLRLGQOISA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 443.46, ALogP 3.08, HBA 6, HBD 2, PSA 110.52, QED 0.45
Compound (SMILES): O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1
InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: FWRSYWBCZFQNKX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 418.46, ALogP 3.22, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): CN(C)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: KASWPNVHJFXSKQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): CN(C)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: MZDLLNADFHWFOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.31, ALogP 3.89, HBA 6, HBD 2, PSA 65.97, QED 0.59
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: PIGYOAAVIHCBRV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.33, ALogP 2.96, HBA 3, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CN)cc23)C1(C)C
InChIKey: IRTBNEISJSBZBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): COc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: UJOLEOSCPIKNFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: YWZHBLDQJCSKRB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR expressed in human T47D cells assessed as stimulation of alkaline phosphatase
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.37, ALogP 3.86, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C
InChIKey: ZZTPACIJHCBASD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): Fc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: RREFLZRNDYASSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 319.14, ALogP 3.67, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HJYQTADAMJLXQM-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.74, ALogP 5.39, HBA 4, HBD 3, PSA 94.3, QED 0.22
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc(Cl)cc2)CC3)c1
InChIKey: WUCNLBAXCJABQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.06, ALogP 6.66, HBA 4, HBD 0, PSA 42.01, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: MLRPXXLCKLSSRX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 4.37, HBA 3, HBD 4, PSA 100.01, QED 0.26
Compound (SMILES): COc1cc(NC/C=C/c2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC
InChIKey: BWDLSBHUMSMURX-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 4.67, HBA 6, HBD 3, PSA 94.84, QED 0.42
Compound (SMILES): O=C(CCCCCC(=O)N(CC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1)NO
InChIKey: DKKBXRVSZIROLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 554.65, ALogP 3.77, HBA 9, HBD 4, PSA 153.62, QED 0.12
Compound (SMILES): O=C(CCCCCC(=O)N(CC(=O)Nc1ccccc1)CC(=O)Nc1cccc2cccnc12)NO
InChIKey: WJVHKXOFLRSFFU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.55, ALogP 3.1, HBA 6, HBD 4, PSA 140.73, QED 0.17
Compound (SMILES): O=C(CCCCCC(=O)N(CC(=O)Nc1ccc2[nH]ncc2c1)CC(=O)Nc1ccc2[nH]ncc2c1)NO
InChIKey: RXZWNENIWFABET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.55, ALogP 2.3, HBA 7, HBD 6, PSA 185.2, QED 0.09
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: CWVXKDNUHVPLLR-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.88, ALogP 2.25, HBA 3, HBD 4, PSA 111.31, QED 0.34
Compound (SMILES): Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1
InChIKey: HJJVPARKXDDIQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.07, ALogP 3.66, HBA 4, HBD 0, PSA 39.94, QED 0.77
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1)C(=O)C(Cc1cn(Cc3ccccc3)c3ccccc13)NC2=O
InChIKey: AZKFUYPRWRRXSX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 499.61, ALogP 5.89, HBA 3, HBD 1, PSA 54.34, QED 0.32
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccncc3)cn2)c(Cl)c1
InChIKey: DCMHHJQTRGXPBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to purified human recombinant CYP2C9 expressed in Escherichia coli assessed as spectral dissociation constant
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1cc(C(C)(C)NC(=O)C(Br)C(C)(C)C)cc(C)n1
InChIKey: AOEMSQHYYYHFRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.29, ALogP 3.86, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1
InChIKey: NAOPCRAIYGPGOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.32, ALogP 3.13, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): OCCN(CCO)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: MIDYFWXRHGNOGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.27, ALogP 2.32, HBA 7, HBD 3, PSA 94.4, QED 0.56
Compound (SMILES): OCCN(CCO)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: BQICCMIEJPWOLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.36, ALogP 2.62, HBA 8, HBD 4, PSA 106.43, QED 0.32
Compound (SMILES): CN(CC(O)CO)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: OROVUHAFSDCYGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 404.27, ALogP 2.32, HBA 7, HBD 3, PSA 94.4, QED 0.58
Compound (SMILES): OCN(CO)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: QWDRFLWOAINIIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.21, ALogP 2.24, HBA 7, HBD 3, PSA 94.4, QED 0.59
Compound (SMILES): CCC1(CC)C(=O)Nc2c(F)cc(-c3ccc(C#N)n3C)cc21
InChIKey: KJUJBDCNWOJDQE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.36, ALogP 3.71, HBA 3, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCC1)C(=O)N2
InChIKey: BWIVIIVAVHAPAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR expressed in human T47D cells assessed as stimulation of alkaline phosphatase
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.34, ALogP 3.47, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIKey: OGLYPVVVWXXRJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.48, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.23
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2
InChIKey: KIOOLNRTWPFVHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIKey: XKZHZNUJAKUQJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.59, ALogP 5.08, HBA 5, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHZACAASEFWFDZ-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from MC4R
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cnns1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IREBSHYBQWPVAE-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 517.66, ALogP 4.68, HBA 6, HBD 3, PSA 116.84, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCc2cccnc2)cc1
InChIKey: GUGKGOAKALMJOV-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.43, ALogP 3.25, HBA 4, HBD 3, PSA 97.11, QED 0.46
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1
InChIKey: SPZWPVDTLMZNBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.48, ALogP 3.99, HBA 7, HBD 3, PSA 115.05, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc(C(=O)NO)sc2c1
InChIKey: BMKROHONUVMFAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.38, ALogP 2.95, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2sc(C(=O)NO)cc2c1
InChIKey: VJPCTQDOQXHLDM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.38, ALogP 2.95, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(CN(CCCCCCC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1)NO
InChIKey: ARMOPCSGFMWIFA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.52, ALogP 3.02, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-V-beta-3 receptor mediated K562 cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIKey: ISYKEWZFNMQKFW-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 16450 nM (pChEMBL 4.78000020980835)
Descriptors: MW 365.44, ALogP 1.6, HBA 3, HBD 4, PSA 111.31, QED 0.35
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: YEQKJKZQLXZDFA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 4.06, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(-c3ccncc3)cn2)cc1
InChIKey: CQAZSXLFKOPBIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.38, ALogP 2.4, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: NXEAZDQUXPQNGE-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 32850 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.43, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3cccnc3)n2)nc1
InChIKey: NMEUHELRRBWEPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccncc3)n2)nc1
InChIKey: XCYJXGREMGRASS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccccc3)nc(-c3ccccn3)n2)nc1
InChIKey: QERIBPHEBTWPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.42, ALogP 3.92, HBA 6, HBD 1, PSA 76.48, QED 0.59
Compound (SMILES): OCC(O)CNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: CQIDHXOFSYZJNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 390.24, ALogP 2.3, HBA 7, HBD 4, PSA 103.19, QED 0.51
Compound (SMILES): OCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: LOCXCPIOOAEETG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 360.22, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.65
Compound (SMILES): CN(CCO)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: FPGJWVXUENTRSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 374.24, ALogP 2.96, HBA 6, HBD 2, PSA 74.17, QED 0.72
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1F)C(C)(C)C(=O)N2
InChIKey: SBURKTXWJASIPG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87