lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2C2CCCCC2)ccc2c1CCCC2
InChIKey: ZDGUHSILERAOJM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 525.72, ALogP 5.66, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)N1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CPCOASVFHXAUFI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 485.65, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CCN(CC)CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LRQKVMFEHHDXTD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.61, ALogP 3.53, HBA 5, HBD 4, PSA 127.84, QED 0.41
Compound (SMILES): CN1CCCC1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CHWSPBPQRLZHPM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 500.62, ALogP 3.67, HBA 5, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: LXJNBJXQUBCSHG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.56, ALogP 1.74, HBA 7, HBD 1, PSA 100.41, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: KSZJPQHIPKEEMF-NXZHAISVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S1
InChIKey: QBZLYEDJIWHIEF-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 315.31, ALogP 2.97, HBA 5, HBD 2, PSA 96.61, QED 0.85
Compound (SMILES): COC(=O)c1cccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
InChIKey: BXSKOZDWOOMDOY-JYRVWZFOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 329.33, ALogP 3.06, HBA 6, HBD 1, PSA 85.61, QED 0.69
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2/C=C\CN2CCCC2)ccc2c1CCCC2
InChIKey: MCBJXVPUGYNSIF-YFHOEESVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.57, ALogP 4.17, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3F)o2)S1
InChIKey: YBVBYCQMXXTIRP-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: QTYFABXBYBNUEU-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.59, ALogP 0.59, HBA 6, HBD 4, PSA 159.06, QED 0.41
Compound (SMILES): CN(C)CCNC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1
InChIKey: HPLHOKOTNJQVJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 437.38, ALogP 3.83, HBA 4, HBD 2, PSA 57.51, QED 0.62
Compound (SMILES): O=C(O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
InChIKey: JGPQILYBQYCIDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.45, ALogP 4.84, HBA 8, HBD 3, PSA 115.65, QED 0.38
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc([S+](C)[O-])cc2)o1
InChIKey: RZDNFEBTJXOTQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.29, ALogP 5.05, HBA 4, HBD 0, PSA 62.5, QED 0.54
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc([S@@+](C)[O-])cc2)o1
InChIKey: OTLLZHXQRRNIOL-AREMUKBSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.38, ALogP 4.42, HBA 4, HBD 0, PSA 62.5, QED 0.63
Compound (SMILES): NC(CCSCCCCCC(=O)O)C(=O)O
InChIKey: KLOLFGXZSVBGFL-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.33, ALogP 1.17, HBA 4, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): NC(CC[S+]([O-])CCCCC(=O)O)C(=O)O
InChIKey: ZSHSESJHAONGRC-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human BHMT
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.3, ALogP -0.21, HBA 4, HBD 3, PSA 123.68, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(C(F)(F)F)cc2)n1-c1cccc(C(=O)O)c1
InChIKey: CMJWXXKPXXDNDC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.34, ALogP 7.51, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): COc1cccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)c1
InChIKey: HOTFLEFSAIFBMG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.37, ALogP 6.5, HBA 4, HBD 1, PSA 60.69, QED 0.32
Compound (SMILES): CN1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: VLHRPPHNEVNCLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.6, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): CN1CCC(N2CCC(CNc3ccccc3S(=O)(=O)Nc3ccc4c(c3C(=O)O)CCCC4)CC2)CC1
InChIKey: OQLRBPNTDGNIET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 540.73, ALogP 4.28, HBA 6, HBD 3, PSA 101.98, QED 0.46
Compound (SMILES): Nc1cccc2c1nc(N(C(=O)c1ccccc1)C(=O)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: XMEMTXDZAWYEAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.52, ALogP 4.1, HBA 8, HBD 1, PSA 115.59, QED 0.29
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nnc(CCc4ccc(Cl)cc4)o3)cc12
InChIKey: UZPKFWMLZFNVQJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.91, ALogP 4.76, HBA 4, HBD 1, PSA 57.95, QED 0.49
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: XTJAYKBOSNYFFD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.62, ALogP 3.53, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YRLASUYPZHUUFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.65, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): CC(C)N(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QLHXHMQIDNKSGH-DHZHZOJOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.58, ALogP 4.42, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: QJBRFCROHHUSOP-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.42, ALogP 4.23, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): O=C(CCCCC1CCSS1)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: VDWFJOXRKJFJMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.64, ALogP 3.79, HBA 7, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: RFOUCZFAGRAPFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 568.72, ALogP 4.96, HBA 8, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDVLYAYDIMUAAC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.64, ALogP 3.6, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIKey: VZRLQMMLYIHNCZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.91, ALogP 6.37, HBA 3, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): COc1ccc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)cc1
InChIKey: QXVKKESHCKXFBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.37, ALogP 6.5, HBA 4, HBD 1, PSA 60.69, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(Br)cc2-c2ccc(C)n2-c2cccc(C(=O)O)c2)no1
InChIKey: UXIYYXKJCNNZNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.32, ALogP 5.79, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CCN(CC)CC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: ATSIBVUWYUASNL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.57, ALogP 3.34, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): Nc1cccc2c1nc(NC(=O)C(c1ccccc1)c1ccccc1)c1nn(-c3ccccc3)c(=O)n12
InChIKey: CVTMECIYXVPNLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 486.54, ALogP 4.39, HBA 7, HBD 2, PSA 107.31, QED 0.35
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: FDVCPEDATCIYGY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 411.44, ALogP 1.43, HBA 7, HBD 2, PSA 118.85, QED 0.53
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3nnn(CCc4ccc(Cl)cc4)n3)cc12
InChIKey: MEPVMVGUJBFZJW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.91, ALogP 3.82, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): CN(C)CCc1cccc2[nH]c(-c3ncc(CCc4ccc(Cl)cc4)o3)cc12
InChIKey: BOOMWXGTPLEZGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.92, ALogP 5.37, HBA 3, HBD 1, PSA 45.06, QED 0.46
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HGFJNKOCELSVSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.67, ALogP 4.44, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CCN(CC)CCCC(C)NC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DUDJCEJFMZMHHZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 515.68, ALogP 4.3, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: RSIHSRDYCUFFLA-DYKIIFRCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 286.42, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccnc3)o2)S1
InChIKey: PKZILUHLGGTGRZ-WDZFZDKYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.29, ALogP 2.67, HBA 5, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): CCNCc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCN(C(C)=O)CC4)c(OC)cc3C)s2)cc1
InChIKey: OQNIMKVDOJIQID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 567.74, ALogP 4.28, HBA 8, HBD 2, PSA 103.87, QED 0.4
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: PGZNWXOKFGIDJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.62, ALogP 3.5, HBA 7, HBD 2, PSA 107.63, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: ZFMGFZJIHDSKHL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.26, ALogP 2.95, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: HAQFBGNRXYPSQF-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by guinea pig ileum assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCC2CCCC2)n1-c1cccc(C(=O)O)c1
InChIKey: LIHLNDBVRQADHW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.36, ALogP 6.48, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCC2CCCO2)n1-c1cccc(C(=O)O)c1
InChIKey: HSDKKACNZVIDJB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.89, ALogP 5.36, HBA 4, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): CCN(CC)CCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LZABREAZSRZKOW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 527.61, ALogP 5.23, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: LOTDJSIGSZFYQP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.59, ALogP 3.82, HBA 5, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIKey: CLKIIDANGTWZHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.56, ALogP 4.39, HBA 8, HBD 2, PSA 116.54, QED 0.32
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)cn1
InChIKey: FIYWVLDBOIJBSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.47, ALogP 1.44, HBA 8, HBD 2, PSA 128.08, QED 0.48
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)nc1
InChIKey: HCCJJWRLOLTJKG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.5, ALogP 1.11, HBA 8, HBD 2, PSA 128.08, QED 0.45
Compound (SMILES): CN(C)CCc1cccc2[nH]c(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: XICBCXSYEQBJLS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 3.9, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): CN(C)CCc1cccc2[nH]c(C(=O)NCCCc3ccc(Cl)cc3)cc12
InChIKey: GPONDRWNQDFWHT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.92, ALogP 4.29, HBA 2, HBD 2, PSA 48.13, QED 0.57
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3)o2)S1
InChIKey: FZGDBDUTUSHERH-WQLSENKSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.3, ALogP 3.27, HBA 4, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
InChIKey: OYYVWNDMOQPMGE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence intensity using phosphorylated substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CCN(CC)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: MSXUGNLPKHOVHP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 444.6, ALogP 4.34, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: GJEQAQALXUPUOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.59, ALogP 4.48, HBA 4, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): O=C(OCc1ccccc1)c1cccnc1
InChIKey: KVYGGMBOZFWZBQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 2.44, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCOCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: FDIOKJLMNKSHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.5, ALogP 3.99, HBA 10, HBD 2, PSA 137.29, QED 0.3
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: JNAFDYCCZRUJGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: SGLIHNHGVBCTKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.61, ALogP 3.26, HBA 7, HBD 1, PSA 91.84, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccc4)s3)c2)CC1
InChIKey: RYEPBHDKDSDCQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 438.58, ALogP 4.34, HBA 6, HBD 1, PSA 65.54, QED 0.64
Compound (SMILES): O=C(O)C1CCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)CC1
InChIKey: CLFOIXVUUDBDGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.45, ALogP 4.84, HBA 8, HBD 3, PSA 115.65, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1-c1cccc(C(=O)O)c1
InChIKey: QUMWAVKQMXOVRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.87, ALogP 6.66, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): Cc1c(Cl)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: YNKLASHGQGAJJL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 452.34, ALogP 7.04, HBA 3, HBD 1, PSA 51.46, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCC(C)C)n1-c1cccc(C(=O)O)c1
InChIKey: SINRPSOCHGDPTE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.88, ALogP 5.84, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCC(C)C)n1-c1cccc(C(=O)O)c1
InChIKey: PLVUSCXXUJXDAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.33, ALogP 5.95, HBA 3, HBD 1, PSA 51.46, QED 0.53
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AFNZSEVDWZQGKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.67, ALogP 4.99, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YNEHJMCKHQLISR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.41, ALogP 2.65, HBA 4, HBD 3, PSA 109.49, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UBLUOLPIUXDLLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against Cl-IB-MECA inhibited cAMP level in CHO cells transfected with human A3 receptor
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.5, ALogP 4.52, HBA 7, HBD 0, PSA 89.57, QED 0.34
Compound (SMILES): Clc1ccc(CCc2noc(-c3cc4c(CCN5CCOCC5)cccc4[nH]3)n2)cc1
InChIKey: NYXUUBZEASACKZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.94, ALogP 4.53, HBA 5, HBD 1, PSA 67.18, QED 0.46
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4nc(CCc5ccc(Cl)cc5)no4)cc23)CC1
InChIKey: JXVLSCXVNQXJPE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.93, ALogP 4.41, HBA 5, HBD 1, PSA 61.19, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3O)o2)S1
InChIKey: OCDGTZUIGBFFHU-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc(O)c3)o2)S1
InChIKey: NIGGPHOUZYQQAL-GHXNOFRVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 287.3, ALogP 2.98, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): CCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: QFEHYLCTLSRBTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.6, ALogP 4.18, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccc(OC)cn4)cc3)cc2n(C)c1=O
InChIKey: QQQVIQPNCAWTAO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 483.55, ALogP 1.99, HBA 8, HBD 2, PSA 128.08, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)cc21
InChIKey: PKTSCODOUVKCEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 539.63, ALogP 2.75, HBA 7, HBD 1, PSA 100.41, QED 0.39
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3O)o2)S1
InChIKey: YICAXAAHZCUKRE-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.3, ALogP 2.68, HBA 6, HBD 3, PSA 99.77, QED 0.74
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccn3)o2)S1
InChIKey: URQJIVCOWCHMCI-XFFZJAGNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 272.29, ALogP 2.67, HBA 5, HBD 1, PSA 72.2, QED 0.85
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1
InChIKey: HWGAIJRGZSBQBB-QPEQYQDCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.33, ALogP 2.76, HBA 7, HBD 2, PSA 105.84, QED 0.65
Compound (SMILES): CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: SJBMDVVYJCULOW-JDRBWAEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 745.94, ALogP 3.22, HBA 8, HBD 4, PSA 170.85, QED 0.15
Compound (SMILES): CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: IMMRYWIKOQDHDP-WENCSYSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 625.77, ALogP 3.17, HBA 6, HBD 4, PSA 136.71, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1
InChIKey: OKZQHKPYNKHJKC-BXOOBUKZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 637.78, ALogP 3.31, HBA 6, HBD 4, PSA 136.71, QED 0.21
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: LJFISZVCRAOHJW-GJCZEXATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 687.84, ALogP 4.35, HBA 6, HBD 4, PSA 136.71, QED 0.15
Compound (SMILES): C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ROHLWINGUSSOET-GAGCCFQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 695.81, ALogP 3.11, HBA 7, HBD 4, PSA 165.22, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MVZMAKPUNIWJGT-IEXUNWISSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 596.73, ALogP 3.17, HBA 6, HBD 4, PSA 127.84, QED 0.24
Compound (SMILES): CCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: BQMBKJNWEINKHF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.62, ALogP 4.73, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BDWVOWRQSIGIGX-KOSHJBKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 527.62, ALogP 3.05, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIKey: GFZYPXHAEKVIKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.41, ALogP 2.16, HBA 10, HBD 3, PSA 148.29, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1)Nc1nc2nn(CCO)cc2c2nc(-c3ccco3)nn12
InChIKey: FJAUCAZBRUCCMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRE 2029F20 from human adenosine A2B receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.38, ALogP 1.77, HBA 10, HBD 3, PSA 148.29, QED 0.4
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1
InChIKey: ORLXLKYURVKUJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.57, ALogP 3.74, HBA 7, HBD 1, PSA 78.43, QED 0.65
Compound (SMILES): CN(CC(=O)O)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1O
InChIKey: RVXCQCJNPVTUQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.38, ALogP 4.06, HBA 8, HBD 3, PSA 115.65, QED 0.42
Compound (SMILES): CS(=O)(=O)NC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
InChIKey: ITIXOXNOKVMBTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 612.55, ALogP 3.83, HBA 10, HBD 3, PSA 141.59, QED 0.34
Compound (SMILES): Cc1c(Br)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: MMNCHKYQIASWIH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.79, ALogP 7.15, HBA 3, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: OFGOOYDFBDLIDV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 493.99, ALogP 8.05, HBA 3, HBD 1, PSA 51.46, QED 0.25
Compound (SMILES): Cc1noc(C)c1COc1ccc(Br)cc1-c1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: XMPFSYWXMHTLKA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.35, ALogP 6.1, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCC2CCOCC2)n1-c1cccc(C(=O)O)c1
InChIKey: TVMVBXQYGZHSSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.91, ALogP 5.61, HBA 4, HBD 1, PSA 60.69, QED 0.56
Compound (SMILES): CC(C)N1CCC(CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1
InChIKey: QJADDKYVLQKIJJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.65, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCC2CCCN2CC2CCCCC2)ccc2c1CCCC2
InChIKey: WJKUUVHLJCAMEU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 539.74, ALogP 5.91, HBA 5, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: GTRCYAYRRCMTDF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against Cl-IB-MECA inhibited cAMP level in CHO cells transfected with human A3 receptor
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 515.53, ALogP 4.53, HBA 8, HBD 0, PSA 98.8, QED 0.31
Compound (SMILES): CN1CCN(c2[nH]ccc3nc(-c4nc(CCc5ccc(Cl)cc5)no4)cc2-3)CC1
InChIKey: DPJIXLAHFRJRIA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by GTPgammaS assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.92, ALogP 3.75, HBA 6, HBD 1, PSA 74.08, QED 0.53
Compound (SMILES): CN1CCN(c2cc[nH]c3nc(-c4nc(CCc5ccc(Cl)cc5)no4)cc2-3)CC1
InChIKey: YEVWQKVDQWPJNY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]N/OFQ from ORL1 receptor transfected in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.92, ALogP 3.75, HBA 6, HBD 1, PSA 74.08, QED 0.53
Compound (SMILES): CN1CCCC1CCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: AAOMCRXLZYHHET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 458.58, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: KRCWUZIIYQCRKQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2-mediated methionine processing in HT1080 cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.6, ALogP 3.14, HBA 5, HBD 3, PSA 115.81, QED 0.49
Compound (SMILES): CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1
InChIKey: DBCFJBGCSOIBHU-BTYSJIOQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of soluble APPbeta N-terminal fragment production in HEK293T cells
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 639.79, ALogP 3.42, HBA 6, HBD 4, PSA 136.71, QED 0.2
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)cc21
InChIKey: DJEKAJRWTYNFPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 565.65, ALogP 2.34, HBA 9, HBD 1, PSA 118.87, QED 0.37
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)ccc3O)o2)S1
InChIKey: IQDLOUNBMCMZPG-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.29, ALogP 3.12, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3O)o2)S1
InChIKey: TYJXVOWPGAWAHU-SDQBBNPISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.74, ALogP 3.63, HBA 5, HBD 2, PSA 79.54, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: YZEIFYCEDBCRSP-KOSHJBKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 526.63, ALogP 3.01, HBA 5, HBD 3, PSA 121.6, QED 0.38
Compound (SMILES): COC(=O)c1cccnc1
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 137.14, ALogP 0.87, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CN[C@@H](C)[C@H](O)c1ccccc1
InChIKey: KWGRBVOPPLSCSI-WPRPVWTQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 1.33, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CN(CCN1CCCCC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: WTYYMEHQSWTSIJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 403.36, ALogP 5.46, HBA 3, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: CLTFAZZUUWSIAO-FWEHEUNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 1.32, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c1
InChIKey: MKNULTWZJGMRFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.47, ALogP 7.72, HBA 3, HBD 1, PSA 55.71, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(F)cc4[nH]3)cc2)c1
InChIKey: OLQPNYSBJMMQBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.56, ALogP 6.69, HBA 3, HBD 1, PSA 55.71, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)O)c1
InChIKey: KUHSQHDGECNSNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.94, ALogP 6.76, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCC2CCCCC2)n1-c1cccc(C(=O)O)c1
InChIKey: LWMJDBJFRNWGIA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.39, ALogP 6.87, HBA 3, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCN(CC)CCCNc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YABHKFYISAIEEH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.06, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCN(CC)CCCNc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: RHHLCZCACJIZMD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.06, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JCJKDJKCTJXHPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against Cl-IB-MECA inhibited cAMP level in CHO cells transfected with human A3 receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.44, ALogP 2.88, HBA 8, HBD 2, PSA 116.54, QED 0.43