lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-ATIYNZHBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SXQXJOREJVFQQR-BKMJKUGQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 458.52, ALogP 3.37, HBA 5, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: UTQFFMUHRGYGFM-YIXXDRMTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 472.55, ALogP 3.76, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BNMNXPAFKBDIBX-WIZGVZBGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 545.6, ALogP 3.05, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CVQRCKDPFUCDTJ-CGHJUBPDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 445.48, ALogP 1.4, HBA 6, HBD 4, PSA 121.45, QED 0.44
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): CN(C)CC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: JIEPFEWJSJUYOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of BQ substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 432.96, ALogP 4.43, HBA 7, HBD 2, PSA 96.22, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(NCc2ccccc2Cl)nc1NCC1CCNCC1
InChIKey: COCZJEZLXFFSJJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of BQ substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.85, ALogP 3.06, HBA 7, HBD 3, PSA 105.01, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from human DLD-1 cells.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc1
InChIKey: KAZMQKPLIPWQNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.73, ALogP 7.17, HBA 6, HBD 2, PSA 84.31, QED 0.22
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](C)CC[C@H]2CCCO)c(O)c1
InChIKey: SUYPZIRZCXPMMW-TXTKFYIRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cells assessed as forskolin-stimulated cAMP accumulation preincubated with compound for 10 mins followed by forskolin induction and measured after 2 hrs by HTRF analysis
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 374.61, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human recombinant PPARdelta by GAL4 transactivation assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: SWTAISDIUOZWOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by LB plot
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.98, QED 0.49
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 2462 nM (pChEMBL 5.610000133514404)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 3136 nM (pChEMBL 5.5)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6023 nM (pChEMBL 5.21999979019165)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 in CHO cells assessed as inhibition of cAMP production
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at prostanoid DP receptor
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A2 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GPWQCFMPPCQWRK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.48, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 40595 nM (pChEMBL 4.389999866485596)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 13025 nM (pChEMBL 4.880000114440918)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 24747 nM (pChEMBL 4.610000133514404)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KEMZMVSLNSKJNB-PSLBYKFTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of cardiac hERG
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 458.51, ALogP 2.17, HBA 4, HBD 1, PSA 86.95, QED 0.72
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by radioactive filtration assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): N=C(N)N1CCCC(C(CS)C(=O)O)C1
InChIKey: HNBJSRXHGCYXNR-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 231.32, ALogP 0.22, HBA 3, HBD 4, PSA 90.41, QED 0.32
Compound (SMILES): O=C(O)C(CS)C1CCCNC1
InChIKey: ZEKJYPSRDZCIDP-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 189.28, ALogP 0.62, HBA 3, HBD 3, PSA 49.33, QED 0.57
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): O=C(O)C(CS)CC1CCCNC1
InChIKey: XILWRBHKVRYWMD-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 203.31, ALogP 1.01, HBA 3, HBD 3, PSA 49.33, QED 0.6
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(F)cc2CN(C)C)c(N)c1
InChIKey: RFEHSKWKBMZDQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from mouse macrophage J774 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAPalpha
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAPalpha
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAPalpha
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAPalpha
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
InChIKey: WDJUUISIVREQHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 470.56, ALogP 3.93, HBA 8, HBD 2, PSA 89.3, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: CYAPFFVOYRXNFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 405.48, ALogP 3.83, HBA 5, HBD 3, PSA 95.69, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MEWQGNPVNKWBSS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 419.51, ALogP 3.88, HBA 5, HBD 3, PSA 95.69, QED 0.4
Compound (SMILES): O=C(NCCCc1n[nH]c(=S)[nH]1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: AZDMTLYFRFXZGD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.51, ALogP 3.96, HBA 5, HBD 3, PSA 95.69, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FRIRYAGACGIOFP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.56, ALogP 4.65, HBA 5, HBD 3, PSA 95.69, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCOCC3)cc2)c2ccccc2n1
InChIKey: BYQIIKCYPGKHOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.6, ALogP 4.42, HBA 6, HBD 3, PSA 104.92, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(Cc4n[nH]c(=S)[nH]4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: JCIVWVZJOHHYOB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 588.73, ALogP 5.65, HBA 7, HBD 3, PSA 125.23, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XDKBCKDIDNIGIV-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.58, ALogP 4.97, HBA 5, HBD 3, PSA 95.69, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: WUGZBWFREMAISJ-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.68, ALogP 5.04, HBA 7, HBD 3, PSA 125.23, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: FREFRJYSKQLKFN-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.56, ALogP 3.39, HBA 6, HBD 4, PSA 107.72, QED 0.33
Compound (SMILES): CC(=O)N1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CXRXRCFYUZTJSR-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 502.6, ALogP 3.65, HBA 6, HBD 3, PSA 116, QED 0.35
Compound (SMILES): CCCN1C[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DRAXUTSANKJHDR-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 98.93, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: XZCDAPHMYWQDPY-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.57, ALogP 4.21, HBA 6, HBD 3, PSA 104.92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: MOMCZJRIDPUOBK-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: IMAXZHZQJLQAFI-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 574.71, ALogP 5.43, HBA 7, HBD 3, PSA 125.23, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNCC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: ONXPGSKZKJFIFD-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 474.59, ALogP 3.78, HBA 6, HBD 4, PSA 107.72, QED 0.32
Compound (SMILES): CC(=O)N1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: DAUHEXDIKFZUFM-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.63, ALogP 4.04, HBA 6, HBD 3, PSA 116, QED 0.33
Compound (SMILES): CCCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: HUKXOIMLTBNTPV-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(S(C)(=O)=O)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: QOMQSCJPJZHYPI-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 552.68, ALogP 3.45, HBA 7, HBD 3, PSA 133.07, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: HOQRRVLBMMILPN-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1
InChIKey: NBEQYTSXQZAREJ-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.67, ALogP 4.9, HBA 6, HBD 3, PSA 98.93, QED 0.3
Compound (SMILES): C#CCN1CC[C@H](c2n[nH]c(=S)[nH]2)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: GQPOMTPZRNEORO-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.64, ALogP 4.12, HBA 6, HBD 3, PSA 98.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)c4n[nH]c(=S)[nH]4)C3=O)cc2)c2ccccc2n1
InChIKey: DXSANODVHPAKSB-UFHPHHKVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 516.67, ALogP 5.08, HBA 6, HBD 3, PSA 112.92, QED 0.28
Compound (SMILES): c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: CAISPEIKDAWTHS-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.56, ALogP 4.62, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CCOC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: RQJGPNVEXHNLIT-MNDPQUGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 in CHO cells assessed as inhibition of cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.49, ALogP 5.03, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
InChIKey: JEPDINCGXLHLDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A1 at 1 uM by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): O=C(N1CCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: KDDFVDYZIBZTGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: ZKHOXOSYKYODTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 16038 nM (pChEMBL 4.789999961853027)
Descriptors: MW 455.54, ALogP 4.72, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MBCSWJAXGYYUOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.59, ALogP 4.74, HBA 6, HBD 2, PSA 85.47, QED 0.23
Compound (SMILES): COC(=O)C(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: SUSFJVCPEPRLCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 21382 nM (pChEMBL 4.670000076293945)
Descriptors: MW 469.52, ALogP 4.25, HBA 6, HBD 2, PSA 93.31, QED 0.23
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
InChIKey: MKTIGUPWZDQDGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 26529 nM (pChEMBL 4.579999923706055)
Descriptors: MW 497.58, ALogP 5.03, HBA 6, HBD 2, PSA 93.31, QED 0.19
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1
InChIKey: OPPRLSONSGULSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 30963 nM (pChEMBL 4.510000228881836)
Descriptors: MW 523.66, ALogP 4.33, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): O=C(NO)C(c1ccccc1)c1ccccc1
InChIKey: OFSBBVCLWMCGNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal FLAG-tagged HDAC6 (438-915) expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.26, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)n1
InChIKey: GHRNBCMJJKMYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 by radioactive filtration assay
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 528.47, ALogP 5.57, HBA 8, HBD 2, PSA 111.15, QED 0.27
Compound (SMILES): N=C(N)Nc1cccc(C(CS)C(=O)O)c1
InChIKey: YHBCRXAIIVZWEW-UHFFFAOYSA-N
Target: Carboxypeptidase N catalytic chain (SINGLE PROTEIN), Homo sapiens
UniProt: P15169
Assay: Inhibition of human carboxypeptidase N
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 239.3, ALogP 1.09, HBA 3, HBD 5, PSA 99.2, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@@H]3CCCC[C@@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: SSOHCNKODIJGFS-UZTOHYMASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 472.55, ALogP 4.22, HBA 5, HBD 3, PSA 109.42, QED 0.47
Compound (SMILES): NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1
InChIKey: TUJUZVJICDSNLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.9, ALogP 3.83, HBA 7, HBD 3, PSA 119, QED 0.45
Compound (SMILES): CSc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(CN)CC2)n1
InChIKey: UVZVWLFSZNPMBS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.55, ALogP 3.9, HBA 8, HBD 3, PSA 119, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=NCCS2)c(OC)c1
InChIKey: NHFIAAAMCYVRIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.26, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey: PQCAUHUKTBHUSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Tested to inhibit the conversion of [3H]-L-arginine to [3H]L-citrulline catalyzed by endothelial NOS from human umbilical vein endothelial cells.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.2, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.2
Compound (SMILES): NC1CN(c2cc(-c3cccc(C(=O)O)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: PAEWYHLNDGOPKM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 3.19, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): NC1CN(c2cc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: SDCAYDSIXAYUNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.55, ALogP 2.51, HBA 7, HBD 1, PSA 101.65, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3CC(N)C(c4cc(F)c(F)cc4F)C3)n2)c1
InChIKey: UNKYYGBTNCKVGW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 2.29, HBA 7, HBD 1, PSA 102.07, QED 0.61