lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cnnn2Cc2ccco2)cc1
InChIKey: LLARZMIDMIEYKJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 255.28, ALogP 2.6, HBA 5, HBD 0, PSA 53.08, QED 0.72
Compound (SMILES): c1ccc(-c2cc(-c3cccnc3)nc(-c3cccnc3)c2)cc1
InChIKey: AVRNQSGQWCVNNK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 309.37, ALogP 4.87, HBA 3, HBD 0, PSA 38.67, QED 0.54
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cccnc3)c2c1
InChIKey: LUUDYHCKONVRQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.79, ALogP 5.19, HBA 4, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: MHFKMHGOYNDZEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: KPLQQMQZQUMPCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 444.41, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3
InChIKey: GPANICKLGIVBML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.56, ALogP 4.36, HBA 5, HBD 0, PSA 42.64, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C4)C2=O)cc1O
InChIKey: SSFAIITVXFSDBR-HSFDOICUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to HAT p300 catalytic domain by fluorometric titration
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 602.86, ALogP 9.71, HBA 5, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): O=C(COC(=O)c1cc2ccc(O)cc2oc1=O)c1ccccc1
InChIKey: AODWFLFRCWUGJO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.29, ALogP 2.54, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc(Cl)c1)C(=O)O)C(=O)O
InChIKey: HKCPAWLISGYKTE-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 443.88, ALogP 1.67, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: CNKOHIAZHCDCNW-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.43, ALogP 1.16, HBA 5, HBD 6, PSA 165.06, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIKey: KRBIFVSYVYPEFJ-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.33, ALogP 1.81, HBA 5, HBD 7, PSA 194.16, QED 0.19
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)O)C(=O)O
InChIKey: VSJUFKLNBGXFBO-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.88, ALogP 1.7, HBA 5, HBD 7, PSA 194.16, QED 0.21
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCOCc2ccccc2)CNC3=O)n1
InChIKey: QUGLBFISIMJWOG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.42, ALogP 2.49, HBA 5, HBD 3, PSA 105.92, QED 0.58
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCCOCc2ccccc2)CNC3=O)n1
InChIKey: JCIGSRTZMOSPLT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.45, ALogP 2.88, HBA 5, HBD 3, PSA 105.92, QED 0.55
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCO)CNC3=O)n1
InChIKey: KVUYOXHSZKLWPI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 273.3, ALogP 0.26, HBA 5, HBD 4, PSA 116.92, QED 0.64
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCCO)CNC3=O)n1
InChIKey: QIRJHLOLXIFUFE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.32, ALogP 0.65, HBA 5, HBD 4, PSA 116.92, QED 0.66
Compound (SMILES): Nc1ccccc1C(=O)C[C@H](N)C(=O)O
InChIKey: YGPSJZOEDVAXAB-QMMMGPOBSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Inhibition of AhR (unknown origin)
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 208.22, ALogP 0.25, HBA 4, HBD 3, PSA 106.41, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1cccc(O)c1
InChIKey: XDOFWFNMYJRHEW-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Inhibition of human kynureninase
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 195.17, ALogP 0.21, HBA 3, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1
InChIKey: PRYWBWSMHQZWSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 230.27, ALogP 0.52, HBA 3, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: CECRXMLWJJLMDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.42, ALogP 4.77, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: WPTDYRIQRNGYLI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.45, ALogP 5.16, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC(C)N1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: MJQWCIMLNQNHQW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.45, ALogP 5.16, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): COCCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: BIKSUAIHZAPQMH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.45, ALogP 4.39, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: VSZVMUGJWVQEOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: ZJCKMANGHDJUQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.52, ALogP 3, HBA 8, HBD 2, PSA 100.34, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1
InChIKey: AKAGBRZFDUGGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.55, ALogP 4.49, HBA 8, HBD 1, PSA 74.48, QED 0.4
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LPKAMAOOCWQPKY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.6, ALogP 2.84, HBA 7, HBD 0, PSA 88.62, QED 0.49
Compound (SMILES): CCN(CC)C(=O)CN(c1cccc(N(C)C)c1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: RCRJCGGDCWSHES-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 2.71, HBA 7, HBD 0, PSA 103.18, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(Cl)c(N(C)C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: UOCIZKQLKVHWLY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: GSDMVFSJJRFYKW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.54, ALogP 2.95, HBA 6, HBD 0, PSA 99.94, QED 0.59
Compound (SMILES): COc1ccc(C2SC(CC(=O)NCCC3=CCc4ccccc43)C(=O)N2c2ccc(C(N)=O)c(Cl)c2)cc1
InChIKey: SUERYCQVOKCEDW-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at human recombinant FSH receptor
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.09, ALogP 5.13, HBA 5, HBD 2, PSA 101.73, QED 0.38
Compound (SMILES): COc1ccc2c(Cc3ccc(O)cc3)cncc2c1O
InChIKey: XNSWOPJXUIMZKZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 281.31, ALogP 3.25, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): COc1ccc2c(Cc3cccc([N+](=O)[O-])c3)cncc2c1O
InChIKey: DMEADVJDTWAEGN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.31, ALogP 3.45, HBA 5, HBD 1, PSA 85.49, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(-c1ccccn1)n2CCc1ccncc1
InChIKey: DPWNICJBRRYQIR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.36, ALogP 3.64, HBA 6, HBD 0, PSA 86.74, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(Cl)cc3)[nH]2)cc1
InChIKey: GOSRVAHFGDUDAX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): COc1ccc(/C(=N/Nc2cnnc(Cl)c2Cl)c2ccccc2)cc1
InChIKey: XOZNAUCJQWYKHM-HAVVHWLPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 373.24, ALogP 4.66, HBA 5, HBD 1, PSA 59.4, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2nncc3ccccc23)c1
InChIKey: JELNSXUXUIPHBY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.27, ALogP 3.13, HBA 4, HBD 0, PSA 68.92, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: ITBGJNVZJBVPLJ-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.49, ALogP 2.57, HBA 5, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): CNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: QRRRFXRYQZQTNR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.57, ALogP 2.03, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: NVMIMPZDKGYUQC-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.59, ALogP 2.37, HBA 6, HBD 1, PSA 103.86, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)C[C@H]1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: FCGPBXJBPPLXJC-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.31, ALogP 2.76, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: JQNLVQKIAYWCJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 458.78, ALogP 6.43, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: FUJXLLMAGNFIBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.34, ALogP 5.78, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KCQJZOJGRGXWCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.35, ALogP 4.54, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: HZZHYOBNLVRPHH-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.43, ALogP 1.19, HBA 5, HBD 7, PSA 194.16, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIKey: YHGIYVVZAPBHCX-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.44, ALogP 1.05, HBA 5, HBD 7, PSA 194.16, QED 0.22
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)NCc1cccc(I)c1)C(=O)O)C(=O)O
InChIKey: JUBJIZWZJOLMOS-GJZGRUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.36, ALogP 1.33, HBA 5, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: XWPOVOJVJRQFGE-KBPBESRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 585.37, ALogP 0.81, HBA 6, HBD 6, PSA 199.2, QED 0.14
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-SSDOTTSWSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN1CCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XMDBCOUWMGTQRZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 258.32, ALogP 1.6, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CN1CCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CZGUWBMWWWXIOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 244.3, ALogP 1.43, HBA 3, HBD 2, PSA 75.01, QED 0.84
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCNC1
InChIKey: JSGRLNJKTKDILH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.3, ALogP 0.91, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CSCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIKey: CZSCZZVPYIQJLF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.49, ALogP 5.07, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: ZZNJOZRGMRQBSR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.44, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCOC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: JJIYEGDBRNLQID-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.47, ALogP 5.85, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: ZCILIXHTWZDACI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.41, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIKey: AJLPDJZYNSSQJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.54, ALogP 3.47, HBA 9, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
InChIKey: GBRORGYPYNNDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.57, ALogP 2.07, HBA 11, HBD 2, PSA 113.17, QED 0.36
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(Cl)ccc1N(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: IWOWCZWQGVGGSK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4875 nM (pChEMBL 5.309999942779541)
Descriptors: MW 484.02, ALogP 3.49, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XVLFGOHQYXKNSU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.98, ALogP 3.73, HBA 5, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(C(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: XRBOJBCFKPYFBP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 483.03, ALogP 4.54, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(CC)CC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: SMQQXFDYSJEWEM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.07, ALogP 4.27, HBA 6, HBD 0, PSA 79.39, QED 0.42
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCCN5)sc34)cc2Cl)c1
InChIKey: FNYHTKUCTLSINN-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2Cl)c1
InChIKey: FNYHTKUCTLSINN-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: WAFFZBGYOIPMFM-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.06, ALogP 6.27, HBA 7, HBD 1, PSA 59.51, QED 0.27
Compound (SMILES): O=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: HRJIEWRZLGFGAR-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.63, ALogP 2.9, HBA 6, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): O=C(CN1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: DZZDRRLIAVIQQC-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.63, ALogP 2.14, HBA 7, HBD 1, PSA 113.09, QED 0.54
Compound (SMILES): O=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: KHJCNXWNUWJMQA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.65, ALogP 1.71, HBA 7, HBD 2, PSA 115.89, QED 0.52
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: QMTPGEKECKOWFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 473.8, ALogP 5.19, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIKey: JHPCUAOEZFKOGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.8, ALogP 6.26, HBA 6, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(=O)O)C(=O)O
InChIKey: YTNCMJNDHZDETK-OALUTQOASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of [131I]DCIT from PSMA in human LNCAP cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 459.5, ALogP 2.17, HBA 5, HBD 6, PSA 165.06, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: LGEULEBAALHHPP-BUDHGBHJSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2277.64
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: AXLGLLFRXRTAQV-DZAHVWKISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2243.63
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: VOUUPLLLRSNIFJ-JBOYQHEBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2229.6
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QLEIZBYNXZHTSU-DMABKUMMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 2261.67
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: DLOYRUYVRQKKFU-LUWSVTPHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 2233.61
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: AXLGLLFRXRTAQV-COTJFZOGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 2243.63
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: DLOYRUYVRQKKFU-HDICJNIHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse NPSR expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2233.61
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: XLQIEICIMTUDOM-GFCLZHIZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 974.04, ALogP 1, HBA 14, HBD 8, PSA 270.82, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YLANCCITSFOFMP-VGGGFDDDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1002.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AWJDNWMDTDIGNU-NGEQUAPQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1058.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(OCCNC(=O)COCC(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6cc(O)cc7c6[C@@]4(CCN5C)[C@H]3O7)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KWQBJVBPMDEZRS-ASKKFDEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 843.94, ALogP 2.83, HBA 11, HBD 6, PSA 203.39, QED 0.12
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KJNLBZJRELEKML-LHEWISCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-26-33 from CCK2 receptor expressed in CHO cells
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 786.89, ALogP 1.72, HBA 10, HBD 6, PSA 217.89, QED 0.08
Compound (SMILES): Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCCC3)cc2)c1
InChIKey: UBHRCFWJZMCKSC-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by malachite green based colorimetric method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.42, ALogP 7.34, HBA 3, HBD 1, PSA 28.16, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: SOPDRJHPMMUFQM-ZUGNLIAKSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 890.02, ALogP -4.13, HBA 16, HBD 15, PSA 431.7, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: KFJBBCJEBVHMMY-KRNUZZCISA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 319 nM (pChEMBL 6.5)
Descriptors: MW 705.78, ALogP -4.31, HBA 14, HBD 13, PSA 373.5, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)O)[C@@H](O)[C@H]1O
InChIKey: KEVIZQANZPAJHZ-MEQWQQMJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 55800 nM (pChEMBL 4.25)
Descriptors: MW 394.39, ALogP -1.21, HBA 10, HBD 5, PSA 185.71, QED 0.34
Compound (SMILES): NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OXBCCGHEGGYYRL-MEQWQQMJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.4, ALogP -1.81, HBA 10, HBD 5, PSA 191.5, QED 0.32
Compound (SMILES): NC(=O)CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FJRSRRVNGVLITF-FRJWGUMJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding affinity to PKA catalytic subunit alpha by fluorescence polarization assay
Measurement: Kd = 98700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 395.38, ALogP -1.98, HBA 11, HBD 5, PSA 200.73, QED 0.33
Compound (SMILES): CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: MXVHYHSXVGUFLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCCN1
InChIKey: JOCGPVNERHRBMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 258.32, ALogP 1.65, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3CCCCN3)nc12
InChIKey: QRGBDUGNPYKQHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.3, ALogP 1.48, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): CCCN1CCCCC1(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: TUJCKTUZCVMCML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 300.41, ALogP 2.77, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CCCN1CCCCC1c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: ZAYFJAYEEOETOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCNCC1
InChIKey: IGALKCLCCJJLOJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.35, ALogP 1.69, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): O=C(N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1)C(F)(F)F
InChIKey: KLGLMVXXCWGYNY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 509.41, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CCC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: GXVJMQIXARBHKG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.47, ALogP 5.63, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C1CC1N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: CIBZRZOTARLCOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 467.45, ALogP 5.04, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): NC(=O)CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: YPIYIPYCTOJYAU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.46, ALogP 4.18, HBA 3, HBD 1, PSA 49.57, QED 0.69
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N(C)CC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LUNZEQYEAOZSDT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 498.05, ALogP 3.88, HBA 6, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(N2CCCC2)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: MYBQPXXUAPFSBW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2527 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.06, ALogP 4.02, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCN(CC)C(=O)CN(c1cc(-n2cccc2)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: BYDRJTSSNUDNDM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.02, ALogP 4.21, HBA 6, HBD 0, PSA 81.08, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CN(c1cc2c(C)nsc2cc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: ZPBRRONLQIUFGU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human OX1 receptor expressed in CHO cells assessed as intercellular calcium mobilization by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.05, ALogP 4.34, HBA 7, HBD 0, PSA 89.04, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: GJDNPLFIVITRLH-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 557.07, ALogP 5.58, HBA 7, HBD 1, PSA 84.42, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: SJNOIJITAJHKOV-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 521.02, ALogP 6.17, HBA 6, HBD 1, PSA 67.35, QED 0.32
Compound (SMILES): COC(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
InChIKey: PQJQRBWLIHKVMV-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.02, ALogP 6.39, HBA 7, HBD 1, PSA 76.58, QED 0.3
Compound (SMILES): O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: SUSUDFJYOFEUFG-IEBWSBKVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.98, ALogP 4.88, HBA 7, HBD 3, PSA 79.3, QED 0.34
Compound (SMILES): O=c1c([C@@H](c2ccc(Br)cc2)n2ccnc2)coc2ccccc12
InChIKey: CRDMIHRISHLNPC-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.23, ALogP 4.39, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): O=C(Cn1ccnc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UEBXCNMAUOGYOC-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Binding affinity to human purified SARP2 by fluorescent polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.59, ALogP 2.7, HBA 7, HBD 1, PSA 118.44, QED 0.48