lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: AWFDCTXCTHGORH-MDKPJZGXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@H]2c3cccc4[nH]c(Br)c(c34)C[C@@H]21
InChIKey: GZFMZJDVLOZLLL-WIRVKHDMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(Br)c1
InChIKey: ZNRJWLLKRMWGGV-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.34, ALogP 3.35, HBA 5, HBD 2, PSA 84.01, QED 0.48
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: YUIOPWUQMKXINJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 388.54, ALogP 4.25, HBA 5, HBD 2, PSA 84.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1cccc(S(=O)(=O)c2cc(C(=N)N)sc2SC)c1
InChIKey: QNXAEJSZENUITD-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 418.57, ALogP 4.26, HBA 6, HBD 2, PSA 93.24, QED 0.35
Compound (SMILES): COc1cccc(-c2cccc(S(=O)(=O)c3cc(C(=N)N)sc3SC)c2)c1
InChIKey: DNRKVTAVFHBGNB-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.57, ALogP 4.26, HBA 6, HBD 2, PSA 93.24, QED 0.35
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)c3cc(C(=N)N)sc3SC)c2)cc1
InChIKey: YRWCQAPFYKPXTE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.57, ALogP 4.26, HBA 6, HBD 2, PSA 93.24, QED 0.35
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2C)c1
InChIKey: YMYGZSZLCBRHOE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.57, ALogP 4.56, HBA 5, HBD 2, PSA 84.01, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C)c2)c1
InChIKey: LQNZWCZKGGLCTH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.57, ALogP 4.56, HBA 5, HBD 2, PSA 84.01, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccc(C)cc2)c1
InChIKey: BRZYRRHBISXMCR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.57, ALogP 4.56, HBA 5, HBD 2, PSA 84.01, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2O)c1
InChIKey: HILJIBXTDYFDFX-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.54, ALogP 3.96, HBA 6, HBD 3, PSA 104.24, QED 0.34
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: PXOJVONLBYKKMW-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.54, ALogP 3.96, HBA 6, HBD 3, PSA 104.24, QED 0.34
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: DBABKKXPOIODOB-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.54, ALogP 3.96, HBA 6, HBD 3, PSA 104.24, QED 0.34
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2CO)c1
InChIKey: DLDUSKOAALOSDK-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.57, ALogP 3.75, HBA 6, HBD 3, PSA 104.24, QED 0.32
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2Cl)c1
InChIKey: PAFHMJZUUZZYQR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.98, ALogP 4.91, HBA 5, HBD 2, PSA 84.01, QED 0.35
Compound (SMILES): C=Cc1ccccc1-c1cccc(S(=O)(=O)c2cc(C(=N)N)sc2SC)c1
InChIKey: KASWZNGUNKSYCW-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.58, ALogP 4.9, HBA 5, HBD 2, PSA 84.01, QED 0.34
Compound (SMILES): COc1cc(N[C@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-LLVKDONJSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80025
Assay: Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-NSHDSACASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: QJKJEQWYVVRJOC-AHTKWCMKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.61, ALogP 2.29, HBA 6, HBD 3, PSA 121.65, QED 0.29
Compound (SMILES): O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIKey: WYDUSKDSKCASEF-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.45, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCc1cc(=O)[nH]c(=S)[nH]1
InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.24, ALogP 1.38, HBA 2, HBD 2, PSA 48.65, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PSPSPXCEGQBCDY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 456.48, ALogP 2.11, HBA 4, HBD 5, PSA 151.3, QED 0.3
Compound (SMILES): CC(N)P(=O)(O)CC(CCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UYHGJXBEWRNPQI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.51, ALogP 2.5, HBA 4, HBD 5, PSA 151.3, QED 0.27
Compound (SMILES): CC(N)P(=O)(O)CC(CCCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RMPAKJHKSCQYEB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.54, ALogP 2.89, HBA 4, HBD 5, PSA 151.3, QED 0.25
Compound (SMILES): CC(N)P(=O)(O)CC(COCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JUQBJPICEZJIRQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 486.51, ALogP 2.09, HBA 5, HBD 5, PSA 160.53, QED 0.25
Compound (SMILES): CC(N)P(=O)(O)CC(CSCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RHOVUJYSXPHHFW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.58, ALogP 2.81, HBA 5, HBD 5, PSA 151.3, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)CC2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-LBPRGKRZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: MDKGKXOCJGEUJW-SECBINFHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O
InChIKey: VSWPGAIWKHPTKX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): COc1c2ccoc2nc2c(OC)cccc12
InChIKey: KFBCTNNQFGONHB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 3, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): Cc1cccc(OC[C@@H](O)CNC(C)C)c1
InChIKey: NXQMNKUGGYNLBY-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenergic receptor
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc([C@@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
InChIKey: SECKRCOLJRRGGV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
InChIKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.34, ALogP 2.64, HBA 5, HBD 0, PSA 74.29, QED 0.75
Compound (SMILES): CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-INIZCTEOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]Ro-154513 from benzodiazepine binding site of GABAA alpha-4-beta-2-gamma-2 receptor expressed in HEK293T cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-DEOSSOPVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DTGCRPNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CN1Cc2c(N)cccc2[C@@H](c2ccccc2)C1
InChIKey: XXPANQJNYNUNES-CQSZACIVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: KRZBCHWVBQOTNZ-PSEXTPKNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase catalyzed reactions
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O
InChIKey: HDGWGGCPTVXRNA-QMMLZNLJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.59, ALogP 1.44, HBA 5, HBD 7, PSA 169.43, QED 0.12
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: DUPLBHCXXUUWQN-YGOYIFOWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.67, ALogP 2.39, HBA 5, HBD 7, PSA 169.43, QED 0.1
Compound (SMILES): CCCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: FIJLFZRLPPVBHV-YNJKOYDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.69, ALogP 2.78, HBA 5, HBD 7, PSA 169.43, QED 0.09
Compound (SMILES): CCOc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccccc2)cc1
InChIKey: IROSASOHPXXTQE-LEOXJPRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 526.64, ALogP 1.84, HBA 6, HBD 7, PSA 178.66, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-NXLLHMKUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human AKR1B1 incubated for 60 mins by colorimetric assay
Measurement: IC50 = 22130 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1
InChIKey: PNVNVHUZROJLTJ-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CNC(=O)CNC(=O)Nc1n[nH]c(=S)s1
InChIKey: YZJVCXDOAAOGHA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2 (gelatinase-A)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.31, ALogP 0.07, HBA 5, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: RKWXKADYTDWZIJ-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 337.43, ALogP 1.68, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@H](CC1CCCCC1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: UIDLYJIJZDRTDQ-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 343.48, ALogP 2.41, HBA 5, HBD 4, PSA 98.91, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1
InChIKey: APZXMNAVJKZQEI-QMMMGPOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 323.4, ALogP 1.81, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): CNC(=O)[C@H](COCc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIKey: LIMPVKGGFOEWHH-JTQLQIEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for matrix metalloprotease-1
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 367.46, ALogP 1.65, HBA 6, HBD 4, PSA 108.14, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCNCC2)cc1
InChIKey: MUMIOCPFGKBWRY-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS1a receptor expressed in CHO cells assessed as accumulation of intracellular calcium level
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.75, ALogP 5.48, HBA 6, HBD 4, PSA 112.65, QED 0.16
Compound (SMILES): CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1O
InChIKey: FTBGFGQPUMCUSC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.37, ALogP 4.11, HBA 6, HBD 2, PSA 89.13, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: IMPPSJRGMZYGJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.3, ALogP 3.21, HBA 6, HBD 0, PSA 67.13, QED 0.74
Compound (SMILES): CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2O)O1
InChIKey: KGSSUTVUTPLSQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.35, ALogP 4.08, HBA 6, HBD 1, PSA 78.13, QED 0.7
Compound (SMILES): COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1
InChIKey: MBZKDBQDALOSRP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.4, ALogP 4.37, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: XGVJWXAYKUHDOO-DANNLKNASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.31, ALogP 0.75, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-WFIHMLKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5
InChIKey: YGPRSGKVLATIHT-HSHDSVGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.19, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCO[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JJILEQNLSXCPPS-NNWRFLSQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.63, ALogP 4.42, HBA 6, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCOC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: COHCCHMMIZLJTB-TUNNFDKTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: BIGUPJIJZYZJMV-VIBAHUMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 329.35, ALogP 1.32, HBA 6, HBD 1, PSA 68.23, QED 0.62
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2COCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JMTZNRURKTUFTP-JAXLGGSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: RJECZNRGVJPLSQ-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.76, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: YIHKVKMNPOHFTQ-JAXLGGSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.65, ALogP 3.85, HBA 6, HBD 3, PSA 86.36, QED 0.52
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ULFGYOICMCABPV-SONWIMMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.76, ALogP 5.5, HBA 7, HBD 2, PSA 103.87, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: MYZPVKYKKLUOPV-JAXLGGSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 487.65, ALogP 3.85, HBA 6, HBD 3, PSA 86.36, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: CKOAURGENMZQGG-OAQYLSRUSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant Nav1.8 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 564.08, ALogP 4.92, HBA 6, HBD 1, PSA 92.09, QED 0.26
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCCl)CC2)c2ccc(F)cc2)cc1
InChIKey: HVBBQXZWOQJUOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.92, ALogP 4.32, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HUEIIQRYVMJFKL-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 573.74, ALogP 5.1, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLRNYRPKEKOVGJ-IRFCIJBXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.62, ALogP 3.46, HBA 6, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HUEIIQRYVMJFKL-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 573.74, ALogP 5.1, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLRNYRPKEKOVGJ-QKNQBKEWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.62, ALogP 3.46, HBA 6, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IRBQOVMCXICGDZ-QKNQBKEWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.67, ALogP 3.28, HBA 7, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: VZAFNNYJNKDUHB-VXQMPNGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.77, ALogP 5.28, HBA 6, HBD 2, PSA 94.64, QED 0.41
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IWKLYINHWTWPNC-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 557.74, ALogP 4.74, HBA 6, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: DHQXUOIIIYPFBB-QZNHQXDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.68, ALogP 4.33, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: VUHMEMLHQJXDJC-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 543.71, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: RRVDFHOPPCFMQT-QQKQFIJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 555.72, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(C)=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: VAPZFBXTIPERDF-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: KAJGDDHQBLSIIE-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.71, ALogP 3.73, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CCNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: WKMAJEHBPREIER-WMTXJRDZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 558.72, ALogP 4.29, HBA 6, HBD 3, PSA 106.67, QED 0.42
Compound (SMILES): CNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: TXFKRSLQBDPWHK-QZNHQXDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 544.7, ALogP 3.9, HBA 6, HBD 3, PSA 106.67, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)CN(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: PXRJBYSXFOWDHK-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC#N)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JIVLHFRCJCETBI-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.68, ALogP 4.08, HBA 7, HBD 2, PSA 101.36, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3ccco3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: FRPOMOOESVDDAO-CLCZQPDDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 567.73, ALogP 5.35, HBA 7, HBD 2, PSA 90.71, QED 0.34
Compound (SMILES): CC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: KQPUQEUKQSELDJ-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 543.71, ALogP 4.15, HBA 7, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: CCWUAAILIWKHIU-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 533.69, ALogP 4.53, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: UWCQUWYSAPGJBW-JBRSBNLGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GIMZSPHDTTYQLI-BFLUCZKCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.74, ALogP 4.97, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C(C)=O)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: SEGSTAYQKLCBCH-IWVFXYMLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 612.82, ALogP 4.57, HBA 7, HBD 2, PSA 97.88, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IATQFPFNGNYBPW-BXTSTYNKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.81, ALogP 4.65, HBA 7, HBD 2, PSA 80.81, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCO)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: OCOUSFGWGHCEPX-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 531.7, ALogP 3.55, HBA 7, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: CRSGHEPGTAUWJO-QNWVGRARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.67, ALogP 4.19, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CCCC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: DVQYUNXWAFACOO-SCTDOJESSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 583.77, ALogP 5.28, HBA 6, HBD 2, PSA 94.64, QED 0.41
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: WYEYLXCZEJWTGK-SONWIMMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 557.74, ALogP 4.74, HBA 6, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): COC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: LZPOCRZQAOZURJ-QNWVGRARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.68, ALogP 4.33, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: FCEGPTNQXBCGQY-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 543.71, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: QYZCRHUUDLMPAO-UMXIMWEHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.72, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(C)=O)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZFRLEPMXXGKKBN-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): COCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: IWCDKJNLRKTQFJ-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 559.71, ALogP 3.73, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CCNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: PBDIBHOSSWBUEA-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.72, ALogP 4.29, HBA 6, HBD 3, PSA 106.67, QED 0.42
Compound (SMILES): CNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: AYMZHWSWFBAEIT-QNWVGRARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.7, ALogP 3.9, HBA 6, HBD 3, PSA 106.67, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)CN(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NBEYIKPRTIBJBG-SONWIMMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC#N)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLKVTYHUNRLGJS-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 526.68, ALogP 4.08, HBA 7, HBD 2, PSA 101.36, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(Cc3ccco3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XDFZDZYPEKUXKO-NLJOTIRTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 567.73, ALogP 5.35, HBA 7, HBD 2, PSA 90.71, QED 0.34
Compound (SMILES): CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.31, ALogP 1.96, HBA 3, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): CC(=O)CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: UNLORHRTORLFAX-SONWIMMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 543.71, ALogP 4.15, HBA 7, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CCF)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: KPAYEHBENMIRQR-WPFOTENUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 533.69, ALogP 4.53, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC(=O)N(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XKTJOAIQIBMZJU-SONWIMMPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC3CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: BGRYRZFRZVJJFE-KYPHJKQUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 541.74, ALogP 4.97, HBA 6, HBD 2, PSA 77.57, QED 0.44