lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1N1CCC(O)C1)c1ccc([N+](=O)[O-])o1
InChIKey: ZAEUHZGQIAGWMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 2.01, HBA 6, HBD 2, PSA 108.85, QED 0.66
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCN(Cc5ccccc5)C4)cc3)nc2c1
InChIKey: NVMKARZSQDEILW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.55, ALogP 4.62, HBA 4, HBD 2, PSA 84.24, QED 0.44
Compound (SMILES): CCN(C)CC1CC1c1ccc2ccccc2c1
InChIKey: RSKCEJCNFPNSGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 239.36, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCN(CC)CC1CC1c1ccc2ccccc2c1
InChIKey: JNUMOXFTJCHEQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 253.39, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1
InChIKey: RDBJTQRXUDHNQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.57, ALogP 4.93, HBA 4, HBD 2, PSA 84.24, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: ZHMUHIGWFWGPDC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.47, ALogP 4.81, HBA 4, HBD 2, PSA 71.25, QED 0.52
Compound (SMILES): CN(C)CC1CC1c1ccc2ccc(C#N)cc2c1
InChIKey: OUMLAORSIFDYJV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: MRRXHYBBIBCMPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.45, ALogP 4.7, HBA 4, HBD 3, PSA 97.11, QED 0.46
Compound (SMILES): COc1ccc(CN2CCCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)C2)cc1
InChIKey: CRVCITSXFARUFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.57, ALogP 4.63, HBA 5, HBD 2, PSA 93.47, QED 0.39
Compound (SMILES): CN(C)CC1CC1c1ccc2cc(C#N)ccc2c1
InChIKey: CUZLSPYEHKUVQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: RROSILAJIQHZRA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.51, ALogP 4.12, HBA 5, HBD 3, PSA 114.18, QED 0.42
Compound (SMILES): CN(C)CC1CC1c1ccc2cc(C#N)c(C#N)cc2c1
InChIKey: BDOAHAJYARXKHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 275.36, ALogP 3.25, HBA 3, HBD 0, PSA 50.82, QED 0.86
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCN(Cc5ccc(Cl)cc5)C4)cc3)nc2c1
InChIKey: KTELPIYYKPZNJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.99, ALogP 5.27, HBA 4, HBD 2, PSA 84.24, QED 0.38
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2c1Nc1ccccc1
InChIKey: IAGJLQJSONOLTF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.47, ALogP 5.34, HBA 4, HBD 2, PSA 85.08, QED 0.42
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(C(=O)C4CCCC4)cc3)ccc2c1Nc1ccccc1
InChIKey: TURITJGBAMUOHE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.53, ALogP 6.12, HBA 4, HBD 2, PSA 85.08, QED 0.36
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)nc2c1
InChIKey: CVVJPNFPNIHLQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.44, ALogP 5.93, HBA 4, HBD 2, PSA 84.24, QED 0.32
Compound (SMILES): CS(=O)(=O)Cc1cccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)c1
InChIKey: GTWBZMKZUHHJEY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.52, ALogP 4.29, HBA 5, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1
InChIKey: LTUJRTNXSJGLBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.55, ALogP 4.62, HBA 4, HBD 2, PSA 84.24, QED 0.44
Compound (SMILES): CS(=O)(=O)Cc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: ZBEVQJRSRISOPD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.52, ALogP 4.29, HBA 5, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1
InChIKey: RTMQHKNUQOBLFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.57, ALogP 4.93, HBA 4, HBD 2, PSA 84.24, QED 0.41
Compound (SMILES): COc1ccc(CN2CCC(COc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1
InChIKey: IWWPTDKOLHLMQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.57, ALogP 4.63, HBA 5, HBD 2, PSA 93.47, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: RWPAHQFWNOGVJI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.52, ALogP 4.54, HBA 5, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)nc2)C(=O)N1
InChIKey: CLNPMAFVUZNDSG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13-mediated bovine nasal cartilage degradation assessed as hydroxyprole release
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.49, ALogP 4.04, HBA 8, HBD 2, PSA 126.66, QED 0.38
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(C(=O)N4CCCCC4)cc3)ccc2c1Nc1ccccc1
InChIKey: NPIZHNLIAYCRLJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.54, ALogP 5.37, HBA 4, HBD 2, PSA 88.32, QED 0.43
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2c1Nc1ccccc1
InChIKey: DNKHIQYGFZLWBO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.51, ALogP 4.22, HBA 5, HBD 2, PSA 97.55, QED 0.47
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)nc2)C(=O)N1
InChIKey: FJXIFRHJZMAZKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 513.49, ALogP 4.04, HBA 8, HBD 2, PSA 126.66, QED 0.38
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(S(N)(=O)=O)cc3)ccc2c1Nc1ccccc1
InChIKey: WVKSXAGLSUYGDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.48, ALogP 3.39, HBA 5, HBD 3, PSA 128.17, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: GSRHFOYGPWJXII-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphorylation by HTRF assay in presence of ATP
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.49, ALogP 4.15, HBA 5, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)nc2)C(=O)N1
InChIKey: ZCQYOSQRMKVFJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 513.49, ALogP 4.04, HBA 8, HBD 2, PSA 126.66, QED 0.38
Compound (SMILES): Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1C
InChIKey: QUJDTMYFVHUEHK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.54, ALogP 4.76, HBA 5, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1F
InChIKey: IHQODTCVAUFQPI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.51, ALogP 4.6, HBA 5, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccc(F)c(F)c4)c(C(N)=O)cnc3c2)cc1
InChIKey: IXCZXPYZKVVROU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.47, ALogP 4.43, HBA 5, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccc(F)cc4)c(C(N)=O)cnc3c2)cc1
InChIKey: RTWBLNOSOIEHFD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.48, ALogP 4.29, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): COc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1F
InChIKey: WUCLUJKAYCETEV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.51, ALogP 4.3, HBA 6, HBD 2, PSA 111.38, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1
InChIKey: AVCSBRLWHLUWMX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 520.51, ALogP 3.77, HBA 9, HBD 2, PSA 150.45, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)c1
InChIKey: BIPRBNGRDMIZHW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 520.51, ALogP 3.77, HBA 9, HBD 2, PSA 150.45, QED 0.37
Compound (SMILES): CCOc1ccc(CC(=O)N2CCc3cc(OC)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc32)cc1Cl
InChIKey: NXFLOCZVSFOJDQ-HDICACEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.03, ALogP 4.41, HBA 5, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(S(=O)(=O)c1cccc(Br)c1)CC2
InChIKey: HOOIVYZOIXKEGT-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 494.46, ALogP 3.74, HBA 5, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIKey: DPBWBYIGPQXZBC-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.62, ALogP 4.13, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIKey: BNKVPWMJJFBOMX-HDICACEKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.59, ALogP 3.79, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc2c1
InChIKey: LKKIDFQBVDANKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.99, ALogP 5.27, HBA 4, HBD 2, PSA 84.24, QED 0.38
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)Cc1cccc(I)c1)CC2
InChIKey: KHSQMIVNRHHYFJ-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 541.46, ALogP 3.38, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1
InChIKey: GMTBUYOZWSZVAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 509.44, ALogP 5.93, HBA 4, HBD 2, PSA 84.24, QED 0.32
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)CCc1ccccc1Cl)CC2
InChIKey: RRTGMFSZMLOILH-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.03, ALogP 3.47, HBA 5, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)cc1)CC2
InChIKey: PNDBFVVDFAJBCK-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.62, ALogP 3.7, HBA 6, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1cccc(-c3ccccn3)c1)CC2
InChIKey: ULOHJSVOJFCHFY-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.62, ALogP 3.7, HBA 6, HBD 1, PSA 74.77, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: ULIYXIKMMCLXFK-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 484.65, ALogP 3.76, HBA 7, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccon3)s1)CC2
InChIKey: HMVJAUAYUFHGDN-GASCZTMLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.61, ALogP 3.35, HBA 8, HBD 1, PSA 87.91, QED 0.61
Compound (SMILES): COc1cc2c(cc1N1CCN[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: CSVAMLDUAFBVNO-INIZCTEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 470.62, ALogP 3.37, HBA 7, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): COc1cc2c(cc1N1CCN[C@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: CSVAMLDUAFBVNO-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.62, ALogP 3.37, HBA 7, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: NJLYIWVYOOAOGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 500.51, ALogP 3.93, HBA 7, HBD 3, PSA 131.64, QED 0.23
Compound (SMILES): COc1cc2c(cc1N1CCNCC1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: IWNNRYHZLPQCIQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.59, ALogP 2.98, HBA 7, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): COc1cc2c(cc1N1C[C@H](C)NC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: KLDVNFOSTFVUQM-KRWDZBQOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 498.67, ALogP 4.15, HBA 7, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)NC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: KLDVNFOSTFVUQM-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.67, ALogP 4.15, HBA 7, HBD 1, PSA 74.77, QED 0.57
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2)C(=O)N1
InChIKey: XAFAGZRSAJKMCV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 468.47, ALogP 3.12, HBA 7, HBD 3, PSA 129.31, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1CCNC(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIKey: MFAQXHQVWNJIMD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GSHR by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.65, ALogP 3.76, HBA 7, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: APBWJXHEFGHMDV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 534.96, ALogP 4.59, HBA 7, HBD 3, PSA 131.64, QED 0.21
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)nc2)C(=O)N1
InChIKey: MYWFODDQTUULHX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 502.92, ALogP 3.78, HBA 7, HBD 3, PSA 129.31, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1N1CCC(CO)C1)c1ccc([N+](=O)[O-])o1
InChIKey: NJTNSYVJJGMGAP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.33, ALogP 2.26, HBA 6, HBD 2, PSA 108.85, QED 0.64
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: AYNZBUDTDWVQJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.5, ALogP 4.07, HBA 7, HBD 3, PSA 131.64, QED 0.22
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCCCN4Cc4ccccc4)cc3)nc2c1
InChIKey: GEOIJLDTPBVLEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.57, ALogP 5.15, HBA 4, HBD 2, PSA 84.24, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccco1
InChIKey: BAXOVMGPHFXLME-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.52, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)nc2)C(=O)N1
InChIKey: VQQQRTMSDPVBAF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 486.46, ALogP 3.26, HBA 7, HBD 3, PSA 129.31, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: ZCPCVLKJEFTUSH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 3.1, HBA 4, HBD 2, PSA 71.5, QED 0.91
Compound (SMILES): Cc1ccc(CN2CCCCC2CCOc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: RYABHZCNNGZUHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 2, PSA 84.24, QED 0.36
Compound (SMILES): COc1ccc(CN2CCCCC2CCOc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: SCJZQQQHAFLNNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 484.6, ALogP 5.16, HBA 5, HBD 2, PSA 93.47, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(Nc2ccccc2)o1
InChIKey: PSXOTQPOCOGENV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 5.27, HBA 4, HBD 2, PSA 57.51, QED 0.65
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: OLGDSVAGYXUQFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.02, ALogP 5.81, HBA 4, HBD 2, PSA 84.24, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2ccccc2)o1
InChIKey: DFNUJFUIJZWMGJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 5.19, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCCCN4Cc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: XOWKMVCDZXOXHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human CDS1 using N-terminal biotin labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.46, ALogP 6.46, HBA 4, HBD 2, PSA 84.24, QED 0.28
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1
InChIKey: CRLCCIYMQDNMIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.57, ALogP 5.01, HBA 4, HBD 2, PSA 84.24, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(Br)o1
InChIKey: GVBBTRHDBRYGKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.23, ALogP 4.28, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1
InChIKey: VZFMTNFVLVJCCC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.78, ALogP 4.18, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): O=Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: MEAUDYBXCRIMPW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.34, ALogP 3.33, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCC(CCOc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1
InChIKey: PMHWBSPJNIWMSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.6, ALogP 5.32, HBA 4, HBD 2, PSA 84.24, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: AWCOPJKGUSHZQS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.22, HBA 4, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): COc1ccc(CN2CCC(CCOc3ccc(-c4nc5cc(C(N)=O)ccc5[nH]4)cc3)CC2)cc1
InChIKey: QWRQSKJADKREBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 484.6, ALogP 5.02, HBA 5, HBD 2, PSA 93.47, QED 0.35
Compound (SMILES): NC(=O)c1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: JISFXKBVQMROJW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.62, HBA 4, HBD 2, PSA 88.57, QED 0.91
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc2c1
InChIKey: SKXACUZBJSCLOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.02, ALogP 5.66, HBA 4, HBD 2, PSA 84.24, QED 0.33
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1
InChIKey: UYXMRKMZCVFDHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.46, ALogP 6.32, HBA 4, HBD 2, PSA 84.24, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(C(F)(F)F)o1
InChIKey: KMINLHNCTFAZOZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.33, ALogP 4.54, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)o1
InChIKey: NLEVWDAJRHRSKC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 295.34, ALogP 3.39, HBA 4, HBD 1, PSA 69.27, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cc([N+](=O)[O-])c[nH]1
InChIKey: MOTVDMMBPOYATB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 314.35, ALogP 3.17, HBA 4, HBD 2, PSA 91.27, QED 0.67
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: HTUUAZYBRLAVBE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 294.36, ALogP 3.13, HBA 3, HBD 2, PSA 71.92, QED 0.91
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(O)ccc2N2CCCCC2)o1
InChIKey: GHVPCKNUMUESLV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.34, ALogP 3.1, HBA 5, HBD 2, PSA 89.5, QED 0.91
Compound (SMILES): COc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: FWFLUBJUGGENKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.37, ALogP 3.4, HBA 5, HBD 1, PSA 78.5, QED 0.93
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CO)ccc2N2CCCCC2)o1
InChIKey: PGPQSLHHTKQTOY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.37, ALogP 2.89, HBA 5, HBD 2, PSA 89.5, QED 0.9
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CN)ccc2N2CCCCC2)o1
InChIKey: GGHFAZMFVKUZNN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.38, ALogP 2.85, HBA 5, HBD 2, PSA 95.29, QED 0.9
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(C=O)ccc2N2CCCCC2)o1
InChIKey: SJLHCHOQIWJBOF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.35, ALogP 3.21, HBA 5, HBD 1, PSA 86.34, QED 0.87
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCCCC2)o1
InChIKey: WMOKHNFMRKSIOH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.35, ALogP 3.09, HBA 5, HBD 2, PSA 106.57, QED 0.89
Compound (SMILES): N#Cc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: LONZWZXDMYLWOG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.35, ALogP 3.27, HBA 5, HBD 1, PSA 93.06, QED 0.94
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ccc2N2CCCCC2)o1
InChIKey: FQGXFVDABCBEFW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.48, ALogP 4.38, HBA 5, HBD 1, PSA 72.51, QED 0.85
Compound (SMILES): CN1CCN(Cc2ccc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)c2)CC1
InChIKey: CBUPZNJHZPSIBR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.52, ALogP 3.14, HBA 6, HBD 1, PSA 75.75, QED 0.82
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(COCC(O)CO)ccc2N2CCCCC2)o1
InChIKey: DAGZJURMWNMYCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.45, ALogP 2.26, HBA 7, HBD 3, PSA 118.96, QED 0.62
Compound (SMILES): CS(=O)(=O)NCc1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)o2)c1
InChIKey: UNJWUJSFLSUHRH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.48, ALogP 2.44, HBA 6, HBD 2, PSA 115.44, QED 0.77
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1
InChIKey: BNKLZSDGQDGRAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 454.53, ALogP 4.26, HBA 4, HBD 2, PSA 101.31, QED 0.45
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(CNC(=N)N)ccc2N2CCCCC2)o1
InChIKey: QCYCZUIFRXZOAE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.43, ALogP 2.38, HBA 5, HBD 4, PSA 131.17, QED 0.47
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCCCN4C(=O)c4ccccc4)cc3)nc2c1
InChIKey: HSAMVNWYINTDFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.56, ALogP 4.79, HBA 4, HBD 2, PSA 101.31, QED 0.41
Compound (SMILES): CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
InChIKey: NNPCFFIJVKYGHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.4, ALogP 3.13, HBA 5, HBD 2, PSA 89.5, QED 0.89
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1
InChIKey: PTPKJHXHLNLGJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.56, ALogP 4.65, HBA 4, HBD 2, PSA 101.31, QED 0.41
Compound (SMILES): CC(=O)N1CCCC(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1
InChIKey: FZAKXGDDGNQSFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.43, ALogP 2.72, HBA 4, HBD 2, PSA 101.31, QED 0.73
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1
InChIKey: JRPKDTFSNDNAPM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.46, ALogP 2.97, HBA 4, HBD 2, PSA 101.31, QED 0.7
Compound (SMILES): CC(=O)N1CCC(COc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1
InChIKey: IKTGBDZWNJLCND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.46, ALogP 2.97, HBA 4, HBD 2, PSA 101.31, QED 0.7
Compound (SMILES): CC(=O)N1CCCCC1CCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: MKLRPDMVZXYKAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.49, ALogP 3.5, HBA 4, HBD 2, PSA 101.31, QED 0.65
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1
InChIKey: OPPSWUZIUZOJLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.49, ALogP 3.36, HBA 4, HBD 2, PSA 101.31, QED 0.66
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(-c5ccccc5)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FXAPPSUTMKSLEJ-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4-c4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VHBQYOYZNDRQMW-CHCCDMOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.68, ALogP 6.26, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(Br)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GJUSUJLGEJSZEC-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4cccc(Br)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CFCYDKRYHOSVHZ-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3C)cccc2s1
InChIKey: NWKAFBUYNNJYEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.44, ALogP 5.83, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3N)cccc2s1
InChIKey: DOXXUQVVKOKEOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.45
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccccc4Br)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: XSTQHACRRZJYBD-CGOBKJRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.48, ALogP 5.36, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3N(C)C)cccc2s1
InChIKey: RFMVVZUGLVHMPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 473.48, ALogP 5.59, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(C)n3)cccc2s1
InChIKey: CSMSNNAMNQYBGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444.44, ALogP 5.83, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N)n3)cccc2s1
InChIKey: OLXDORQSSIANTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.43, ALogP 5.11, HBA 7, HBD 2, PSA 103.02, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N(C)C)n3)cccc2s1
InChIKey: PXHNGRMBNWDZDT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.48, ALogP 5.59, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCOCC4)n3)cccc2s1
InChIKey: VAWUOLRAMVUCQU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.52, ALogP 5.36, HBA 8, HBD 1, PSA 89.47, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-HUSBTFBPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCCCC4)n3)cccc2s1
InChIKey: SRHMEQPBUCAEBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 513.55, ALogP 6.51, HBA 7, HBD 1, PSA 80.24, QED 0.33
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)cc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: HBFGVZXGRNVTQZ-BOIKFFOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 513.13, ALogP 6.91, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(Cl)c(Cl)c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IBMWKYXWULEOQI-UXBCTAMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 547.57, ALogP 7.57, HBA 2, HBD 1, PSA 32.34, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)C(C4)[C@@H]3C)cc2)cc1
InChIKey: SQBQARPYOQIIJA-QEMPRMEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 492.71, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc5ccccc5c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JXNUYYHWZXWHKB-YAUSZHDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.62, ALogP 5.7, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCCC(O)C4)n3)cccc2s1
InChIKey: ZQZFVCSTZZQWEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 529.54, ALogP 5.48, HBA 8, HBD 2, PSA 100.47, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCC(O)CC4)n3)cccc2s1
InChIKey: PJXIVMRTNQMTED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed inhibition of capsaicin induced calcium influx
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.54, ALogP 5.48, HBA 8, HBD 2, PSA 100.47, QED 0.35