lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cccnc1
InChIKey: LGENXSSEFBSKIU-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 3.25, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1
InChIKey: WUAULDNTPAVINA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.36, ALogP 2.43, HBA 4, HBD 1, PSA 64.15, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CN=CN2)c1
InChIKey: RTLHZOWTPGNYAU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 0.99, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CN1C2CCC1CC(=NO)C2
InChIKey: QOAKBKOUXFNSEM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 154.21, ALogP 1.07, HBA 3, HBD 1, PSA 35.83, QED 0.42
Compound (SMILES): COc1ccc2cccc(CCN3CCCC3=O)c2c1
InChIKey: WVCJRSXAPLOQKL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N
InChIKey: AWTBJNJPBKTHEV-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.48, ALogP 3.01, HBA 4, HBD 1, PSA 71.57, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CCCN2)c1
InChIKey: ZMMLNJYJBNIAME-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 268.38, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1cccc(NC2=NCCN2)c1
InChIKey: RZEGHSDKJRGUFM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 0.82, HBA 5, HBD 3, PSA 82.59, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2c[nH]cn2)c1
InChIKey: QQPSPRDCHYIONU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 1.84, HBA 3, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: HXXFZJUEWKJOGB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: CPLWNEHDSYQUBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.37, ALogP 4.12, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: LNWSYCUKHBLOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing A431 cell proliferation
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.77, ALogP 4.66, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCCC2c1c[nH]cn1
InChIKey: QFSWDHAWKWSHQS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.55, ALogP 4.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cc(Cl)cc2c1CCCC2c1c[nH]cn1
InChIKey: KPHOFKGGRDLYCB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 339.85, ALogP 3.29, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1
InChIKey: VKFDLGMJTNQANO-BQYQJAHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.38, ALogP 2.22, HBA 5, HBD 1, PSA 77.04, QED 0.75
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: AZGVCABJHURYHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 357.77, ALogP 4.66, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC2CCc3nc(N)sc3C2)c1=O
InChIKey: GXNRIDUWWWZVPL-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 439.56, ALogP 1.02, HBA 8, HBD 3, PSA 136.18, QED 0.59
Compound (SMILES): O=C1CC2(C(=O)N1)c1cc(F)ccc1-c1ccc(F)cc12
InChIKey: GQKBFUUCXZFQNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.25, ALogP 2.28, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: SBPPAFQZTZUQSW-HRAATJIYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.54, ALogP 1.69, HBA 6, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): COC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIKey: SMHQHIYGXNMNCE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.52, ALogP 2.77, HBA 6, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O
InChIKey: SMHQHIYGXNMNCE-OAQYLSRUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.52, ALogP 2.77, HBA 6, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): CN1Cc2cc(C(=O)N(C)Cc3cc4ccccc4n3C)ccc2NCC1=O
InChIKey: WOHJDBQRHPBJCQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 2.83, HBA 4, HBD 1, PSA 57.58, QED 0.76
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WUTNCUOBFDCXMO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.97, ALogP 6.86, HBA 2, HBD 1, PSA 23.47, QED 0.42
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: IINBMMZSLVIMTL-QMHKHESXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat glioma cells using [3H]Ile5,6 deltorphin II
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C)n(CC(=O)NC2CCc3nc(N)sc3C2)c1=O
InChIKey: PZQLJRYBVXYKEG-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.59, ALogP 1.41, HBA 8, HBD 3, PSA 136.18, QED 0.55
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccccc32)S(=O)(=O)N1
InChIKey: GBHDNILEVFPDMM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 285.32, ALogP 1.76, HBA 3, HBD 1, PSA 63.24, QED 0.8
Compound (SMILES): O=C1CC2(c3ccccc3-c3ccc(Cl)cc32)S(=O)(=O)N1
InChIKey: KOBIEHVHJRAJOC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 319.77, ALogP 2.41, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(O)c2c1CCCC2c1c[nH]cn1
InChIKey: BQFRENCTKHRGMX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): N=C(N)Nc1nccc2ccccc12
InChIKey: MBXFJGWNDTUZLK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against human plasmin was evaluated using chromozym-PL as substrate at 1 mM
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 186.22, ALogP 1.54, HBA 2, HBD 3, PSA 74.79, QED 0.47
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: VSZRGCMKCYLOIV-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 1.1, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: NOTPJXXSHYGYMI-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 433.53, ALogP 1.77, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): N#Cc1ccc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: PJQRBOIVQOGIBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 4.71, HBA 3, HBD 1, PSA 47.26, QED 0.82
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: MZQZJZKJAMRPKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 540.04, ALogP 2.6, HBA 8, HBD 3, PSA 136.18, QED 0.42
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DLVXCUGDQCNSLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CCC2)cc1
InChIKey: USMIRTDURJPRPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.4, ALogP 3.16, HBA 4, HBD 1, PSA 78.62, QED 0.93
Compound (SMILES): C[C@@H]1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: SHBOXSNAYNDDGN-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.48, ALogP 1.12, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1
InChIKey: UVGAWIJNBYCHSP-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.5, ALogP 1.88, HBA 8, HBD 2, PSA 143.13, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2Cl)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
InChIKey: BFDRDHUDXFZPSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 522, ALogP 2.54, HBA 6, HBD 3, PSA 125.95, QED 0.42
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GMDLSAWBJALPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)c(F)c3)CCC2)cc1
InChIKey: LVXZYVWYUMVRQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of prostaglandin G/H synthase 1.
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 385.38, ALogP 4.59, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: HIFLACAUPGVDAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-RFBOAJLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity determined by displacing [3H][Ile5,6]deltorphin II from opioid receptor delta 1 in rat brain membranes
Measurement: Ki = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1
InChIKey: BWXXICDWJZUZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RNMLDMHQKBIMRF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 347.42, ALogP 4.16, HBA 3, HBD 3, PSA 88.2, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AWPTVVFLXLCOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CQKFTSMPIIYOBX-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NC3CCc4nc(N)sc4C3)c2=O)cc1
InChIKey: FFVKUGPFMIACQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 501.63, ALogP 2.12, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YUXNQMBHQSETEY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.8, ALogP 3.17, HBA 4, HBD 3, PSA 123.82, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: KAXNKZYLOMFBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 382.54, ALogP 6.43, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: PDFCYCFNUWUGGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 439.52, ALogP 6.21, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIKey: PWIKMHGXUXTIPG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.92, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: CMHHIZVWSJGTOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.47, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: XUNGUUJFDMFAKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)c1ccccc1
InChIKey: OSHHQNITRNVSKO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: YDKZOUNVEIGJPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-2
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity against human plasma kallikrein.
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.46, ALogP 4.7, HBA 3, HBD 3, PSA 88.2, QED 0.45
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3cccc(C(=O)O)c3)cc12
InChIKey: UXNWIRHZMHGOCE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.77, ALogP 3.56, HBA 3, HBD 4, PSA 112.09, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2CCNC2)c1
InChIKey: AMHWJNQMVQHMFJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 1.53, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2c[nH]cn2)c1
InChIKey: NBKLEGRCBQUKCX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 1, HBA 5, HBD 2, PSA 108.99, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Sc2c[nH]cn2)c1
InChIKey: HZGSCIGEIICANA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.32, HBA 4, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)NCCCc1c[nH]cn1
InChIKey: VKPJPAPCRZIUMA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 167.22, ALogP -0.17, HBA 2, HBD 4, PSA 90.58, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C(F)(F)F)cc2)CS1
InChIKey: MYFWCGILTGDUAM-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.5, ALogP 3, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: OHZKUBPASKSZOQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.77, ALogP 3.59, HBA 4, HBD 3, PSA 93.25, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2ccc3c(Cl)cnc(NC(=N)N)c3c2)c1
InChIKey: LIVSZYCWGYAYML-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.77, ALogP 3.73, HBA 3, HBD 3, PSA 98.58, QED 0.49
Compound (SMILES): OC(COCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: QPVCARYMJPFDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.52, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VDHDMUDOZMDKBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.52, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: VTYFRTLPEJNIRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 555.6, ALogP 2.83, HBA 8, HBD 3, PSA 136.18, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FPHXOEUJYCDFQF-LAUBAEHRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.57, ALogP 2.3, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: MBRSLMALLOBAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.62, ALogP 6.85, HBA 6, HBD 1, PSA 83.45, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: BGISIBTWPYOJAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.59, ALogP 6.98, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: RPSODICFAFEDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cccnc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: HEJQAFMDGAOYSZ-MGPUTAFESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.53, ALogP 1.08, HBA 7, HBD 2, PSA 129.14, QED 0.49
Compound (SMILES): OC(COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: NSNNZSICHPTFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.55, ALogP 4.57, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: SMZPWUUYPYYHIV-LYKJFQGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.55, ALogP 3.09, HBA 5, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: GCDCQOTVUSLXRJ-PGRDOPGGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.61, ALogP 2.26, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2c(sc(=N)n2N)C1
InChIKey: YWQMIKJRSHQJDI-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.62, ALogP 0.83, HBA 9, HBD 4, PSA 152.07, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: WSUVCCOJPKQXFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.04, ALogP 7.49, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO
InChIKey: QVHQLFLTQMCYLJ-MDASCCDHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 417.51, ALogP 2.41, HBA 5, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
InChIKey: AAPPTEGQHHRRCP-NJNPRVFISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441.57, ALogP 4.24, HBA 4, HBD 4, PSA 111.29, QED 0.19
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: GIJWOCNEPGCMND-QMHKHESXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: ZNWWFIQDEPGZND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.87, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): O=C1CCc2c(F)ccc(OCC(O)CN3CCC4(CC3)OCc3c4ccc4ccccc34)c21
InChIKey: ZAPJYPXIPRXXNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 461.53, ALogP 4.37, HBA 5, HBD 1, PSA 59, QED 0.61
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)[C@@H]2Cc1cccc(OCc2ccccc2)c13
InChIKey: KAAZUTVTPBFNBZ-LWOXTOHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity determined by displacing [3H]U69,593 from Opioid receptor kappa 1 in rat brain membranes
Measurement: Ki = 56800 nM (pChEMBL 4.25)
Descriptors: MW 431.58, ALogP 4.68, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC1CCc2c(sc(=N)n2N)C1
InChIKey: UKAUMXJAEWTQAA-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 520.61, ALogP 0.97, HBA 9, HBD 4, PSA 152.07, QED 0.34
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-HADLQSQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu 1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-OIKXHLBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity determined by displacing [3H][Ile5,6]deltorphin II from opioid receptor delta 1 in rat brain membranes
Measurement: Ki = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O
InChIKey: PDZRGSNSFAAGRB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 377.4, ALogP 1.99, HBA 6, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): O=C(O)c1oc2ccccc2c(=O)c1O
InChIKey: IUKHRRJJZYWSMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mn2+ ion against NS5B HCV polymerase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): c1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1
InChIKey: UNBQZPWOJXNGJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.52, ALogP 5.68, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CC(O)COc1cccc2[nH]ccc12
InChIKey: BTFVABIGYWRRHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition constant against serotonin transporter
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 234.3, ALogP 1.47, HBA 3, HBD 2, PSA 48.49, QED 0.82
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl
InChIKey: KAPPJOWDTJANRE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.81, ALogP 2.78, HBA 5, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: XRGYPAWUPAPTQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 482.96, ALogP 6.54, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12
InChIKey: RLESTJQOEHIBLM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.43, ALogP 3.14, HBA 5, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC2CCCCCCC2)CC1
InChIKey: AMDBWPUYNXJYJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.92, ALogP 4.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: DISPMSFQNOPWJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: GUMUZBIUUNEBAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIKey: NVDNKALVXGGYJL-ZHZULCJRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)C/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: JBETWSLHPCSOPT-CEUNXORHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.56, ALogP 5.94, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ZBUHFSOGWXBHEF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 415.45, ALogP 2.36, HBA 7, HBD 2, PSA 102.04, QED 0.47
Compound (SMILES): CCOCc1cc(=O)c(O)c(C(=O)O)o1
InChIKey: BYYSOMNIVKVLDR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mg2+ ion against NS5B HCV polymerase
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 214.17, ALogP 0.58, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: ZEGRKMXCOCRTCS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mg2+ ion against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.1, ALogP -0.26, HBA 5, HBD 3, PSA 125.04, QED 0.6