lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: SMRCIXIIGDJROI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.71, ALogP 5.5, HBA 9, HBD 2, PSA 83.37, QED 0.29
Compound (SMILES): OC[C@H]1CCCN1CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: OCSHJFOIIRJOEA-QGZVFWFLSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 498.42, ALogP 5.08, HBA 8, HBD 3, PSA 91.13, QED 0.31
Compound (SMILES): CN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)C1
InChIKey: YXUXJARSJNHIBD-GOSISDBHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 511.46, ALogP 5.26, HBA 8, HBD 2, PSA 74.14, QED 0.33
Compound (SMILES): CN(C)C(=O)Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: BNIPJOZBAQYAIO-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.34, ALogP 4.71, HBA 7, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): O=C(Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21)N1CCOCC1
InChIKey: SJUHXKMDZJBXRI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.37, ALogP 4.48, HBA 8, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): COP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIKey: CJJOSEISRRTUQB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2, HBA 8, HBD 0, PSA 66.24, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC3CCCC3=O)ccc12
InChIKey: UULMOUNYGUBRNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 272.3, ALogP 2.91, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OC3CCCCC3=O)ccc12
InChIKey: WRTZCCCOMNOONZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.33, ALogP 3.3, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): COc1cc(OC2CCCCC2=O)cc2oc(=O)ccc12
InChIKey: LUECWJLDTLOTJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 288.3, ALogP 2.69, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C1CCCCC1Oc1ccc2ccc(=O)oc2c1
InChIKey: OMHVDZSJVYESCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 258.27, ALogP 2.68, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: BVBFNZXOBVOQMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.3, ALogP 2.26, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)c1ccccc1O
InChIKey: KRWCRUXGJDMVIY-OUKQBFOZSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccc(F)cc43)cc1C2
InChIKey: NLSNTFJZLMLZCA-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.4, ALogP 1.13, HBA 5, HBD 3, PSA 116.3, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
InChIKey: PBCGRQKWRZFRCB-JOCHJYFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.44, ALogP 1, HBA 6, HBD 3, PSA 125.53, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cccc(Cl)c43)cc1C2
InChIKey: KZUQQIBBKWRKOR-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.86, ALogP 1.64, HBA 5, HBD 3, PSA 116.3, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2C
InChIKey: VOVVNUWMTFITFY-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.5, ALogP 1.61, HBA 6, HBD 2, PSA 105.44, QED 0.6
Compound (SMILES): CC(c1ccccc1Oc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: QFDTVBGMNGXZGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 310.22, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccccc2CN(C)C)cc1
InChIKey: ZQZLOZOZZUMOJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 241.33, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: AAQZZAVVFRIEOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.19, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)c(F)c1
InChIKey: AWYCWRNBPPRCNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 263.29, ALogP 3.82, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(C)c(C)c1
InChIKey: QXCZXBWYQMHJNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 7.55 nM (pChEMBL 8.119999885559082)
Descriptors: MW 259.32, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNCc1ccccc1Oc1ccc(C)c(C)c1
InChIKey: ADJFMCUPDBBCOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 241.33, ALogP 3.82, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1
InChIKey: RIJHAFWKICFLDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 247.72, ALogP 3.85, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIKey: IAHRSPNDVKURFK-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.44, ALogP 3.63, HBA 6, HBD 3, PSA 82.18, QED 0.69
Compound (SMILES): O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc2N1
InChIKey: HJHMZOIXHWLHQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 414.39, ALogP 4.13, HBA 6, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): O=C1CCCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc2N1
InChIKey: YGXQGDCKKNZRJA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.4, ALogP 4.48, HBA 5, HBD 3, PSA 78.94, QED 0.72
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: WZHYYHVLAMIXKN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.51, ALogP 3.49, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SNAHQQBXZGIQLV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: NYZWASOCJLRCHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: STHKIPHGEDOZND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2812 nM (pChEMBL 9.550000190734863)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): CCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DEFFFKJRIRMECG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.1562 nM (pChEMBL 9.8100004196167)
Descriptors: MW 405.54, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CC(C)n1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIKey: DXEARAZHGYNHJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2812 nM (pChEMBL 9.550000190734863)
Descriptors: MW 405.54, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)C(C)C)cc23)cc1Cl
InChIKey: XHXWMODRCZLVMZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.95, ALogP 4.04, HBA 7, HBD 3, PSA 105.6, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: OXGSPQPAZQTQCO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of bovine retina PDE6
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.92, ALogP 3.8, HBA 7, HBD 3, PSA 105.6, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
InChIKey: WJRRGYBTGDJBFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.47, ALogP 3.38, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)n1C(C)C
InChIKey: NQOBQXGFENCWJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.4, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: PHSSTQVIBIMDLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.43, ALogP 3.33, HBA 6, HBD 2, PSA 84.73, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N(C)C)cc3)n2)n1C(C)C
InChIKey: GLDNWRDDANDORD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.45, ALogP 3.67, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CCOC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: BSAKCTVYTGENGJ-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.61, ALogP 5.04, HBA 5, HBD 1, PSA 78.53, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(CN2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: UYCXPEUZITZZLZ-ONEGZZNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.55, ALogP 5.11, HBA 3, HBD 1, PSA 52.23, QED 0.41
Compound (SMILES): CN(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: XQRGMQCYPWDDOP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.35, ALogP 5.18, HBA 7, HBD 2, PSA 70.9, QED 0.41
Compound (SMILES): CN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIKey: GVKJVGIHBKFCIP-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.38, ALogP 5.57, HBA 7, HBD 2, PSA 70.9, QED 0.36
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCCN(C)C)c2nc(Nc3ccccc3)ncc12
InChIKey: NCRTTXWMLNQNSD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.55, ALogP 4.88, HBA 7, HBD 2, PSA 70.9, QED 0.43
Compound (SMILES): CCN(CC)CCCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc21
InChIKey: CLVSWXQSUDWUEQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.6, ALogP 5.66, HBA 7, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): S=P(NC1CCCCC1)(N1CC1)N1CC1
InChIKey: RDAHFZJUOCJYHC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.33, ALogP 1.76, HBA 1, HBD 1, PSA 18.05, QED 0.6
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: JLYIBZRYQJEBHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 272.3, ALogP 2.56, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: FPBPSCOEWNGWAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 286.33, ALogP 2.95, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): COc1c(OCC(C)=O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: LJECJUBXWWXOGP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 302.33, ALogP 2.65, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIKey: YYCVYQFOKOFZJE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.2, ALogP 3.88, HBA 3, HBD 0, PSA 39.44, QED 0.8
Compound (SMILES): C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: DDSCUTPYQTUYIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.22, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): CC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIKey: VNVLPLZRLNYOQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 282.3, ALogP 3.22, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COC(=O)Cn1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
InChIKey: DVWHBSJZSHVOSH-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.53, ALogP 1.25, HBA 8, HBD 2, PSA 131.74, QED 0.4
Compound (SMILES): COC(=O)[C@H](C)n1c(=O)n(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)NC(=O)N2C)c2cc(C)cc(C)c21
InChIKey: BSJYDQGLLSLMFP-RKOGDMNLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.56, ALogP 1.81, HBA 8, HBD 2, PSA 131.74, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(N)=O
InChIKey: YDCLRNYEDRVZTL-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 490.52, ALogP 0.56, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(C)cc1
InChIKey: OOXDLOHZHJLEFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 241.33, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: ONXYECUKUIZIBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 350.17, ALogP 5.52, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: KGEKHVCIFGADFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.62, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: HYLYTRKKGFVHIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 8.09 nM (pChEMBL 8.09000015258789)
Descriptors: MW 314.19, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CNCc1ccc(F)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: JRUPTUARQBYPIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.16, ALogP 4.64, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: LWHZIZQQEKJCCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.2, ALogP 5.07, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CNC(C)c1ccccc1Oc1ccc(Cl)cc1
InChIKey: MNHWUSSFFCLNEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 261.75, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F
InChIKey: HZHMSBKFDZWRLC-QZTJIDSGSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 448.49, ALogP 3.81, HBA 6, HBD 3, PSA 82.18, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CN(C)S3(=O)=O)ncc1C(F)(F)F
InChIKey: VDHXKVFKJRJHDS-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 470.52, ALogP 3.27, HBA 7, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
InChIKey: GEOPXFJNOXEGPU-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.5, ALogP 3.54, HBA 7, HBD 2, PSA 87.22, QED 0.71
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: CRAIIXIGEFCHBX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 529.57, ALogP 3.65, HBA 8, HBD 2, PSA 121.36, QED 0.45
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1Cc1ccccc1
InChIKey: YOQCIOKHHDUPPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.09688 nM (pChEMBL 10.010000228881836)
Descriptors: MW 453.59, ALogP 5.37, HBA 5, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OCCCN3CCCCC3)cc2)n1-c1ccccc1
InChIKey: MDGOMXLQCXHZJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.56, ALogP 5.31, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: XNGZPZALQHQTNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.06875 nM (pChEMBL 10.15999984741211)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CC4)cc3)n2)n1C(C)C
InChIKey: AVBAKIPEZOKYCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.46, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCCO)cc3)n2)n1C(C)C
InChIKey: CCYZUUUAWLVFFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.45, ALogP 2.7, HBA 7, HBD 3, PSA 104.96, QED 0.58
Compound (SMILES): CCn1c(-c2ccnc(Nc3ccc(C(=O)NC)cc3)n2)cnc1C
InChIKey: HBGBNRBGCBVAFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.4, ALogP 2.77, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3CC3CC3)n2)cc1
InChIKey: CMZSDEFKYDBOOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.44, ALogP 3.16, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CCCC3)n2)cc1
InChIKey: FRMUVPUWSPBSID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.46, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): NC(=O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: FFNYDBBOZNJMKA-ONEGZZNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 525.58, ALogP 3.97, HBA 4, HBD 2, PSA 95.32, QED 0.38
Compound (SMILES): O=C(O)C(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: FDCMYTHPZRJFAA-ONEGZZNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.56, ALogP 4.56, HBA 4, HBD 2, PSA 89.53, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: FAVAZRNVWDSBBZ-ONEGZZNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.58, ALogP 4.47, HBA 4, HBD 2, PSA 72.46, QED 0.38
Compound (SMILES): OCCSCCO
InChIKey: YODZTKMDCQEPHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 122.19, ALogP -0.3, HBA 3, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-QBPJDGROSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): COc1c(OCC(C)=O)ccc2c1oc(=O)c1ccccc12
InChIKey: KXJLOTAAVRETIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 298.29, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.55
Compound (SMILES): C=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C
InChIKey: GGTNLZBSSNHXRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.19, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): COc1c2occc2cc2cc(N)c(=O)oc12
InChIKey: YFAQAXXPQHHTHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 231.21, ALogP 2.13, HBA 5, HBD 1, PSA 78.6, QED 0.65
Compound (SMILES): O=c1ccc2cc3c4c(oc3cc2o1)CC4
InChIKey: JHQCJXNRARIVPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 57920 nM (pChEMBL 4.239999771118164)
Descriptors: MW 212.2, ALogP 2.64, HBA 3, HBD 0, PSA 43.35, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCC4
InChIKey: CPPUXTUYSXJHCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by fluorimetric method
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 254.28, ALogP 3.64, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: IYGLNQJEXFHQQP-WUXMJOGZSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.22, ALogP 5.5, HBA 1, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZNMGBDWUZYEUIM-WUXMJOGZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.32, ALogP 4.64, HBA 3, HBD 0, PSA 60.21, QED 0.31
Compound (SMILES): COC1C=C(C(=O)/C=C/c2ccc3ccccc3c2)C=CC1O
InChIKey: FDXHGNOPFATWOC-JXMROGBWSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 306.36, ALogP 3.29, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)N(C)C
InChIKey: BQHLHZHONFUTTC-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.57, ALogP 1.17, HBA 7, HBD 2, PSA 125.75, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2CC(=O)O
InChIKey: HDLVSLDJWVDKIF-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.5, ALogP 1.16, HBA 7, HBD 3, PSA 142.74, QED 0.46
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2-c1ccccn1
InChIKey: LWULCMAYHDVXCU-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.55, ALogP 2.46, HBA 7, HBD 2, PSA 118.33, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CC(N)=O)c4ccccc43)cc1C2
InChIKey: LWPGIBBVQYJCSQ-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.47, ALogP -0.05, HBA 7, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): CNCc1cc(OC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: SHXLCIMINLRWNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 312.2, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): CNCc1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: PMXOUAJLQYBUOO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 265.71, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CNC(C)c1cc(F)ccc1Oc1ccc(Cl)cc1
InChIKey: WJHPAIHCWWZGFM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.74, ALogP 4.55, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CN(C)C)c1
InChIKey: ARYNSJMHZVVGNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 310.22, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CNCc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: WJQHBBMQIFJYHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XKFGLVWDKDNTGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 361.07, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1cc(OC)c(OC)cc1Oc1ccc(Cl)c(Cl)c1
InChIKey: XNKUKCFVELTTTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.22, ALogP 4.52, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: CAUFYHKGKDJMQG-HZPDHXFCSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.51, ALogP 3.04, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: LXSACJAINAFXRF-RTBURBONSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.54, ALogP 4.62, HBA 6, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)c1
InChIKey: HDYKBDDVLBBJFO-IAGOWNOFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.48, ALogP 3.84, HBA 6, HBD 2, PSA 73.39, QED 0.72
Compound (SMILES): CC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCC[C@H]4N(C)C)n3)ccc12
InChIKey: WBYAJDDXRYYJOT-WCHWRFHJSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylation
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 474.53, ALogP 4.87, HBA 6, HBD 2, PSA 73.39, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(OC3CCN(C4CCCC4)CC3)cc2)nc2ccccc2c1=O
InChIKey: GHDVYRGWQMIMIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2313 nM (pChEMBL 9.640000343322754)
Descriptors: MW 403.53, ALogP 4.39, HBA 5, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): COc1cccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c12
InChIKey: HVRHVFJBNXLKGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.1562 nM (pChEMBL 9.8100004196167)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2nc(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)n(C)c(=O)c2c1
InChIKey: AKNFPZICZLISBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): COc1ccc2c(=O)n(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)nc2c1
InChIKey: JHXXTCCXWRAEMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.09375 nM (pChEMBL 10.029999732971191)
Descriptors: MW 419.53, ALogP 4, HBA 6, HBD 0, PSA 56.59, QED 0.63
Compound (SMILES): CN1[C@@H](c2ccccc2)CCC[C@H]1c1ccccc1
InChIKey: VROYEMJXXLQQDX-HDICACEKSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.37, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1ccc(C[C@H]2CCC[C@@H](Cc3ccccc3)N2)cc1
InChIKey: VFXVLYPQEFIYDB-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 265.4, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN1[C@@H](Cc2ccccc2)CCC[C@H]1Cc1ccccc1
InChIKey: ZGOBYXXVUBHUTO-BGYRXZFFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 279.43, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CCC[C@@H]2CCC[C@H](CCCc3ccccc3)N2)cc1
InChIKey: AKYNHJFVQOPNMC-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.51, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CN1[C@H](CCCc2ccccc2)CCC[C@@H]1CCCc1ccccc1
InChIKey: UBHNEEQVTAFAGO-PSWAGMNNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 335.54, ALogP 5.89, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): c1ccc(C[C@H]2CCC[C@@H](c3ccccc3)N2)cc1
InChIKey: URQMHDBKJBHVCR-MSOLQXFVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 in rat brain synaptosome
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 251.37, ALogP 4.11, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(C4CC4)n3C(C)C)n2)cc1
InChIKey: MNGXBJAUUYRGET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 376.46, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(Nc2nccc(-c3cnc(COC)n3C(C)C)n2)cc1
InChIKey: MQTACRYTEYGQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.45, ALogP 3.17, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(N)=O)cc3)ncc2F)n1C(C)C
InChIKey: IVFOGWLAPYXYJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 354.39, ALogP 3.21, HBA 6, HBD 2, PSA 98.72, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C(C)C)n2)cc1
InChIKey: JLVZDHKSMGCACD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.42, ALogP 3.47, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C
InChIKey: OZOUTOVDXHHQIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.44, ALogP 3.81, HBA 6, HBD 1, PSA 75.94, QED 0.73
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-ONEGZZNKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: HEGZJKJQJWLLRF-GQCTYLIASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.5, ALogP 5.36, HBA 4, HBD 2, PSA 72.46, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: ZEWCABNLZQHYMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.47, ALogP 5.35, HBA 4, HBD 3, PSA 84.49, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIKey: JWWBRTLPEUWQCU-OQECSOMKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.59, ALogP 4.33, HBA 4, HBD 2, PSA 72.46, QED 0.5
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.[Br-]
InChIKey: NJMIZUBBCHUZCR-UHFFFAOYSA-M
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.52, ALogP 4.77, HBA 2, HBD 0, PSA 6.25, QED 0.37
Compound (SMILES): CN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3[se]c2c1.[Br-]
InChIKey: JRHYJIYFOWKMHM-UHFFFAOYSA-M
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured after 20 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.41
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C
InChIKey: AEMJGAHADFWBRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.53, ALogP 3.36, HBA 7, HBD 1, PSA 79.18, QED 0.68