lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.4, ALogP -0.07, HBA 6, HBD 2, PSA 102.42, QED 0.72
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UWFKZJIWHDTXTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Activity at human NR2A expressed in Ltk- cells by calcium flux assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.39, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: MPMFCABZENCRHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.56, ALogP 4.34, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): CCC[C@H]1CCCC[C@@H]1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-QWRGUYRKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Alpha-2B adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): C[C@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-DNVCBOLYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for inhibition of neutral endopeptidase by using ANF(atrial natriuretic factor) as substrate
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): CCCCCCC(C)NC=O
InChIKey: YWFHDUFNGSJLTL-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08319
Assay: Inhibition of human alcohol dehydrogenase pi activity
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 157.26, ALogP 2.09, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1449.27
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 217.18, ALogP 0.81, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CCCCCCCNC=O
InChIKey: YAUHDTOEJHVKJO-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08319
Assay: Inhibition of human alcohol dehydrogenase pi activity
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 143.23, ALogP 1.7, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): c1ccc(CCC[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: PIAONGWBRPZERV-ZGUYJTEBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibitory constant, using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 298.43, ALogP 3.4, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CCC[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: IPQYPIRIGUBUAF-MMVSWEMESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Alpha-2B adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 222.33, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccccc1
InChIKey: OKRHYXZXYNXSAO-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 540.67, ALogP 4.07, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1
InChIKey: OTTFLYUONKAFGT-BSQNJQRESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 628.67, ALogP 2.57, HBA 10, HBD 3, PSA 144.28, QED 0.19
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: PFKVNFAOBMPXFV-XPZBDPFPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of Prolyl endopeptidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.43, ALogP 2.62, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: ZTIRNZHAFJWDRP-RQNOJGIXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.64, ALogP 4.55, HBA 8, HBD 2, PSA 88.13, QED 0.43
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DTAHSAPUHXWXSX-DIVCQZSQSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition against human tie-2 kinase.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 535.7, ALogP 4.9, HBA 8, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BPNVEWHXKSVOQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): c1ccc(C[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: NUMRIDYCRYHYHT-SSHXOBKSSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 270.38, ALogP 2.62, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C(=C/c1ccccc1)\C[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: RCLSMBSYDRCUSB-CEBMEMTBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibitory constant, using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 296.41, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): c1ccc(CCC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: UDQDKOIZHDPWGR-SJORKVTESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.42, ALogP 3.54, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VYLJAGRINUHTSF-KTOZFIMGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 452.55, ALogP 2.68, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=CNCc1ccccc1
InChIKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 135.17, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-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 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: HERXWAGCWWUDMS-HMTLIYDFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro binding affinity towards human motilin receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJBUCZFZQXPYFC-JOFXVPDFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): O=CNC1CCCC1
InChIKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 113.16, ALogP 0.67, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=CNC1CCC1
InChIKey: MFXUSQSDQJBLBN-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibitory activity against human alcohol dehydrogenase sigma.
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 99.13, ALogP 0.28, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1
InChIKey: USBKPWRTJAXTBS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of protein kinase Raf-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CCCCNC=O
InChIKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 101.15, ALogP 0.53, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): CNCCCCc1ccccc1
InChIKey: TXYKOQZEJZWJEN-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1
InChIKey: VBPYLWZBNRFLEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-LWMIZPGFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CCc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZEHXYLDGQMEYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 216.33, ALogP 2.83, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): O=CNC1CCCCC1
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08319
Assay: Inhibition of human alcohol dehydrogenase pi activity
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 127.19, ALogP 1.07, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: ALWRYSHRLGINAM-BNVVDKPPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentration of buffer
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.95, ALogP 4.28, HBA 7, HBD 1, PSA 135.69, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SLJTWDNVZKIDAU-SVAFSPIFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CNCCc1ccccc1
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 135.21, ALogP 1.45, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIKey: FZXSXMYFIZKXPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for binding affinity against sigma receptor using DTG as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.88, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
InChIKey: QPNVVIACYJVUOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for binding affinity against sigma receptor using DTG as radioligand
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.89, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1
InChIKey: UNCVJWSCVIIHAK-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of Beta-galactosidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 473.82, ALogP 6.51, HBA 7, HBD 1, PSA 67.77, QED 0.34
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase, Chk1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human A375 cells
Measurement: IC50 = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1
InChIKey: FXSZWRDLPDUWGV-RAXLEYEMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.42, ALogP 4.97, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: HMJDTHFFUZCTEX-KXJTVXFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 266.3, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: PDGYBCXJKZHOPO-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Cellular functional antagonistic activity against NKB-induced [Ca2+] mobilization in HEK cells stably expressing the tachykinin receptor 2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 538.78, ALogP 7.05, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: LAWODBWCXWPBOU-VOMIJIAVSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 320.52, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CCN1C(=O)N(CC)C1=O
InChIKey: BYVVCQVQZLFQOJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 142.16, ALogP 0.88, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): COc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-HZPDHXFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=CNCC1CCCCC1
InChIKey: IOPSSIBZIWXMMU-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 141.21, ALogP 1.31, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UWFKZJIWHDTXTG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Compound was tested for its binding activity towards 5-lipoxygenase activating protein (FLAP)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from hERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.39, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: MPMFCABZENCRHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes by patch clamp assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.56, ALogP 4.34, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): CCC[C@H]1CCCC[C@@H]1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-QWRGUYRKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibitory constant determined using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCCCCC(C)NC=O
InChIKey: YWFHDUFNGSJLTL-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 157.26, ALogP 2.09, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIKey: MYPYJXKWCTUITO-LYRMYLQWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1449.27
Compound (SMILES): O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: ZJGBFJBMTKEFNQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 217.18, ALogP 0.81, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CCCCCCCNC=O
InChIKey: YAUHDTOEJHVKJO-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 143.23, ALogP 1.7, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): c1ccc(CCC[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: PIAONGWBRPZERV-ZGUYJTEBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.43, ALogP 3.4, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CCC[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: IPQYPIRIGUBUAF-MMVSWEMESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibitory constant, using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 222.33, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1C4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1
InChIKey: OTTFLYUONKAFGT-BSQNJQRESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 628.67, ALogP 2.57, HBA 10, HBD 3, PSA 144.28, QED 0.19
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 2.62, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): C(=C/c1ccccc1)\C[C@H]1C2CCC(C2)[C@H]1NC1=NCCO1
InChIKey: RCLSMBSYDRCUSB-CEBMEMTBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Alpha2c receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 296.41, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VYLJAGRINUHTSF-KTOZFIMGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 452.55, ALogP 2.68, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DBVJJBKOTRCVKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.03, ALogP -0.99, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SZBULDQSDUXAPJ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
InChIKey: NJCJBUHJQLFDSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.41, ALogP 1.7, HBA 6, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1
InChIKey: USBKPWRTJAXTBS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1
InChIKey: PKQJCYXKRNGUKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-LWMIZPGFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: ALWRYSHRLGINAM-BNVVDKPPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentration of buffer
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.95, ALogP 4.28, HBA 7, HBD 1, PSA 135.69, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SLJTWDNVZKIDAU-SVAFSPIFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIKey: FZXSXMYFIZKXPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for binding affinity against Dopamine receptor D2 using raclopride as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 335.88, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
InChIKey: QPNVVIACYJVUOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for binding affinity against dopamine receptor D2 using raclopride as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.89, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of EMT kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O
InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of thrombin-activated F13-A (unknown origin) in plasma assessed as inhibition of fibrin clot formation after 7 mins by biotin incorporation assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.27, ALogP 1.11, HBA 3, HBD 1, PSA 72.69, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1
InChIKey: FXSZWRDLPDUWGV-RAXLEYEMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 309.42, ALogP 4.97, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 266.3, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37