lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of human Her (p185erbB) tyrosine kinase expressed in SKOV-3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of human Her (p185erbB) tyrosine kinase expressed in SKOV-3 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YQYBJEBDZCPCSM-AUSIDOKSSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 594.53, ALogP 1.34, HBA 13, HBD 6, PSA 218.02, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FWEDWNSLCBHVQT-HYBUGGRVSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta expressed in Sf-9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.61, ALogP 2.37, HBA 13, HBD 6, PSA 218.02, QED 0.11
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of dihydrofolate reductase from L1210 mouse leukemia cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human Protein kinase C delta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human Protein kinase C delta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of human Her (p185erbB) tyrosine kinase expressed in SKOV-3 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: SEJWECNFKLVVFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity towards dihydrofolate reductase derived from human manca leukemia cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.46, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine (NE) transporter in membranes of cells selectively expressing the human genes for NET
Measurement: Ki = 3024 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: IC50 = 3.131 nM (pChEMBL 8.5)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for binding affinity against Alpha-1C adrenergic receptor using radioligand binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 3877.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) in rat forebrain tissue
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: UHGZCRVPTZSYOB-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.85, ALogP 3.71, HBA 4, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: XVRWPBKYLFMIHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.64, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.36
Compound (SMILES): Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WPCCYICQOQQNOQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped-flow CO2 hydration assay
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CPELCYRAOXWACY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.41
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by [125I]-CRF addition measured after 1 hr by liquid scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: QYIDZGIRYRGUNF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AKCNZFOHJFSRSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.58, ALogP 5.23, HBA 3, HBD 1, PSA 24.5, QED 0.47
Compound (SMILES): c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FDTFUBJUWHYSGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PSNHNKLTGOOICN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake by human norepinephrine transporter expressed in HEK293 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.57, ALogP 5.05, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: effective concentration of peptide at 50% maximal cAMP accumulation on Melanocortin 1 receptor
Measurement: EC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Functional activity at the mouse melanocortin 4 receptor
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC
InChIKey: YWQKIVSBEVCNDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.45, ALogP 2.97, HBA 10, HBD 1, PSA 118.52, QED 0.43
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CXFWIZDXIZCABO-NSVMSHEGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro functional NK2 activity as inhibition of guinea pig bronchoconstriction
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 642.45, ALogP 7.03, HBA 5, HBD 0, PSA 65.45, QED 0.21
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor using [125 I]DOI as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ligand-induced proliferation in human EGF-R Kinase expressing 3T3 cells
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ligand-induced proliferation in human EGF-R Kinase expressing 3T3 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1OC
InChIKey: KMWDDWVXVLCLMH-ONEGZZNKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 3.27, HBA 3, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human Protein kinase C epsilon
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ligand-induced proliferation in human EGF-R Kinase expressing 3T3 cells
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 1.423 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound was evaluated for binding affinity against Alpha-2A adrenergic receptor using radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): N#Cc1ccc(O)cc1
InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped-flow CO2 hydration assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 119.12, ALogP 1.26, HBA 2, HBD 1, PSA 44.02, QED 0.56
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by compound washout for 2 hrs and subsequent addition of [125I]-CRF measured after 1 hr by liquid scintillation counting method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]- rauwolscine as radioligand
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2 expressed in Sf-9 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 31940 nM (pChEMBL 4.5)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): O=C(O)c1cccc(O)c1
InChIKey: IJFXRHURBJZNAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-RBZQAINGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Functional activity at the mouse melanocortin 5 receptor
Measurement: EC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human Protein Kinase C eta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor using [3H]5-HT 2B as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ligand induced proliferation in human Her-2 (p185erbB) tyrosine kinase expressing 3T3 cells
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ligand induced proliferation in human Her-2 (p185erbB) tyrosine kinase expressing 3T3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: IFHWJTOFROTZBD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human Protein Kinase C eta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of human protein kinase C eta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ligand induced proliferation in human Her-2 (p185erbB) tyrosine kinase expressing 3T3 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q690N0
Assay: DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Compound was evaluated for binding affinity against Alpha-2B adrenergic receptor using radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 1411.8 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to serotonin transporter (SERT) in rat forebrain tissue
Measurement: Ki = 9.82 nM (pChEMBL 8.010000228881836)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIKey: UCRHFBCYFMIWHC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.52, ALogP 5.42, HBA 6, HBD 0, PSA 38.74, QED 0.33
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-OREGWCPLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-RNFRBKRXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor using [3H]- mesulergine as radioligand
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-CRNKYVSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 266.26, ALogP -2.01, HBA 9, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JOOTZGPUMCZHLH-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta expressed in Sf-9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.51, ALogP 3.03, HBA 10, HBD 5, PSA 179.69, QED 0.22
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-SSDOTTSWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZ64
Assay: Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein assessed as cAMP accumulation by fluorescence plate reader
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWLWIJNPUVZDOB-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.27, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
InChIKey: AXDUXMMFIPBLRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.39, ALogP 2.65, HBA 9, HBD 2, PSA 120.29, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2ccncc2)cc1
InChIKey: YOTHHWBAADYJST-NSCUHMNNSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 211.26, ALogP 3.26, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 383.53, ALogP 1.94, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17