lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: MPMFCABZENCRHV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.56, ALogP 4.34, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: ARICPHPZNTVQNB-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 369.42, ALogP 2.97, HBA 3, HBD 3, PSA 103.7, QED 0.6
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: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
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 Leu enkephalin as substrate
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=CN(C1CCCC1)C1CC1
InChIKey: PZZNRAXQKZJBKK-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 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 153.22, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CCCCCCCN(C=O)C1CC1
InChIKey: IQBBRCDJAAZDDG-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 183.29, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CCCCCCC(C)NC=O
InChIKey: YWFHDUFNGSJLTL-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P17443
Assay: Inhibition of Escherichia coli MurG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1449.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@]4(C)Oc6c(O)ccc7c6[C@@]42CCN(C)C3C7)C1C5
InChIKey: SHVLHVKHJFEEHO-LIKQZKCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa1 binding to bovine striatal membrane
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 774.96, ALogP 2.91, HBA 12, HBD 4, PSA 157.74, QED 0.24
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 confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
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: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-AMVUTOCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IAIWVQXQOWNYOU-FPYGCLRLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.14, ALogP 0.19, HBA 5, HBD 2, PSA 123.76, QED 0.41
Compound (SMILES): FC(F)(F)c1cccnc1N1CCNCC1
InChIKey: FRFKCMNQNNNZNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 231.22, ALogP 1.51, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): c1ccc(CCC[C@H]2C3CCC(C3)[C@H]2NC2=NCCO2)cc1
InChIKey: PIAONGWBRPZERV-ZGUYJTEBSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
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: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 222.33, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): c1ccc(CC[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: MGQIWQQQIZXANT-CVEARBPZSA-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 272.39, ALogP 3.15, HBA 3, HBD 1, PSA 33.62, QED 0.91
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 for inhibition of Neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to thromboxane receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccccc1
InChIKey: OKRHYXZXYNXSAO-YHBQERECSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.67, ALogP 4.07, HBA 9, HBD 2, PSA 114.43, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)C(N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-ANYOKISRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)O
InChIKey: OANJLBHWZOEOBW-GGYWPGCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.43, ALogP 1.62, HBA 5, HBD 4, PSA 124.09, QED 0.64
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1.[Na+]
InChIKey: RFJXQODSDCJPHM-WFCMEMOQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Binding affinity expressed as inhibitory concentration towards bovine adrenal cortex angiotensin II receptor was measured
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CC(C)CNC=O
InChIKey: XCTTVNSXEHWZBI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 101.15, ALogP 0.39, HBA 1, HBD 1, PSA 29.1, QED 0.51
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 (P11G)
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
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 effective concentration towards human motilin receptor
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O
InChIKey: AGSOOCUNMTYPSE-UHFFFAOYSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.25, ALogP 0.44, HBA 6, HBD 4, PSA 156.11, QED 0.55
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: HDRSLHFTJYMQIL-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from bovine brain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 535.7, ALogP 4.9, HBA 8, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)Nc1ccccc1
InChIKey: QFTYUTZSERAYJG-YHBQERECSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 591.74, ALogP 3.58, HBA 10, HBD 3, PSA 143.53, QED 0.28
Compound (SMILES): O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-SSDOTTSWSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): c1ccc([C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: NATLAODAVOGBDD-KGLIPLIRSA-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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 244.34, ALogP 2.69, HBA 3, HBD 1, PSA 33.62, QED 0.87
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), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Inhibitory constant, using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibitory constant against human Alpha-2B adrenergic receptor expressed in Y-1 cells using [3H]rauwolscine
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 296.41, ALogP 3.48, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): c1ccc(C[C@H]2CCCC[C@@H]2NC2=NCCO2)cc1
InChIKey: YEPGXJIOCYXZAI-CABCVRRESA-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 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 258.36, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.9
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: Inhibitory constant, using [3H]rauwolscine in LM(tk-) cells stably transfected with cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
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 (P11G)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
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: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 135.17, ALogP 0.93, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(cc2OC)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: OJPCPUPFXXXFDC-AMVUTOCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 3.6, HBA 6, HBD 3, PSA 122.32, QED 0.45
Compound (SMILES): NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) 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 effective concentration towards human motilin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.61, ALogP 0.38, HBA 10, HBD 3, PSA 151.61, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3ccsc3)ccc2C[C@H]1C(=O)O
InChIKey: XJUFWAWETNPMLY-WCSIJFPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 450.56, ALogP 3.65, HBA 5, HBD 3, PSA 103.86, QED 0.55
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: Inhibition of HIV protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 544.69, ALogP 4.51, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)O
InChIKey: HKVDELXIQDZGLV-BBMPLOMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 4.33, HBA 5, HBD 3, PSA 117, QED 0.39
Compound (SMILES): O=CNC1CCCC1
InChIKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 113.16, ALogP 0.67, HBA 1, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): COc1cc2c(cc1-c1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: JQQJVDLTTALLLS-BBMPLOMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): O=CNC1CCC1
InChIKey: MFXUSQSDQJBLBN-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): Clc1cccc(N2CCNCC2)n1
InChIKey: KQFRTJUIRPBBAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.69
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: Agonist 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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Extracellular signal-regulated kinase 2
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: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 101.15, ALogP 0.53, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): CN(C)CCc1ccccc1
InChIKey: TXOFSCODFRHERQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in AV12-664 cells coexpressed with rat GalphaS protein assessed as cAMP accumulation
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 149.24, ALogP 1.79, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CNCCCCc1ccccc1
InChIKey: TXYKOQZEJZWJEN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
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: 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 = 120 nM (pChEMBL 6.920000076293945)
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 M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CN(C)CCC(=O)c1ccccc1
InChIKey: QMNXJNURJISYMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-VGAJERRHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-LWMIZPGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 127.19, ALogP 1.07, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-JFGZAKSSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(C)NC=O
InChIKey: KVTGAKFJRLBHLU-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-IXCJQBJRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
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: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 43260 nM (pChEMBL 4.360000133514404)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
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: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 135.21, ALogP 1.45, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)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: XNZIMRUZBOZIBC-JVRMVBBZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.74, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: TXXJZUWLHUOEHJ-XCFVLRLUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 1.19, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: HDZZVBSQIZPFRO-LLSMSMPGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.85, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CN(C)Cc1ccccc1
InChIKey: XXBDWLFCJWSEKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.21, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIKey: FZXSXMYFIZKXPT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity against Alpha-1 adrenergic receptor using WB-4101 as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 335.88, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)cc3N)nc12
InChIKey: WCYQERUNPFJALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 289.73, ALogP 2.28, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
InChIKey: QPNVVIACYJVUOX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: The compound was tested for binding affinity against Alpha-1 adrenergic receptor using WB-4101 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding constant at colchicine site of bovine brain tubulin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21
InChIKey: XNELKPKYCQGGFW-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Antagonistic activity evaluated in adenylyl cyclase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.56, ALogP 4.32, HBA 5, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1
InChIKey: UNCVJWSCVIIHAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.82, ALogP 6.51, HBA 7, HBD 1, PSA 67.77, QED 0.34
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4ccccc4n3)CC2)C(=O)C1
InChIKey: BMDBAQIDESDSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.55, ALogP 3.31, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: TWQHGBJNKVFWIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates after 15 mins
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.58, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
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: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-XMTZKCFKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2Oc2ccccc2)cc1
InChIKey: JWJWXXRHVBPMKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.39, ALogP 4.96, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2
InChIKey: NDDLLTAIKYHPOD-ISLYRVAYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 393.32, ALogP 6.1, HBA 4, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCc2ccc(Cl)cc2)cc1
InChIKey: PSDLYZMVUZFJOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in CHO whole cell assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 441.86, ALogP 5.4, HBA 4, HBD 0, PSA 56.26, QED 0.53
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: OFPQUYNEJTTZNE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 628.88, ALogP 6.92, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LXGZLTJGKXGDER-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.85, ALogP 6.39, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-QWAKEFERSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-YANBTOMASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: XLRMYACURZHCTL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 574.79, ALogP 5.61, HBA 4, HBD 3, PSA 94.3, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1
InChIKey: FXSZWRDLPDUWGV-RAXLEYEMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCCF)cc1
InChIKey: HDCVIADZSOEXDV-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.49, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated for its inhibitory activity against human neutrophil elastase
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Cellular functional antagonistic activity against NKB-induced [Ca2+] mobilization in HEK cells stably expressing the hNK-3 receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
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: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
InChIKey: WGBGLPNMHGTLQS-SOAUALDESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human tie-2 kinase.
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 568.73, ALogP 4.39, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: LAWODBWCXWPBOU-VOMIJIAVSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): c1ccc(CNCc2cc3ccccc3[nH]2)cc1
InChIKey: CCDCVAKHGAIARI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 236.32, ALogP 3.46, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CCN1C(=O)N(CC)C1=O
InChIKey: BYVVCQVQZLFQOJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Inhibitory concentration required to inhibit PAF binding to rabbit platelet membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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/Angiotensin-converting enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: P12821
Assay: Enzyme Inhibition Assay: The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assay Buffer (NEP: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% polyethylene glycol sorbitan monolaurate (Tween-20), 10 μM ZnSO4; ACE: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% Tween-20, 1 μM ZnSO4). The respective enzymes were used at concentrations that resulted in quantitative proteolysis of 1 μM of substrate after 20 minutes at 37° C.Test compounds were assayed over the range of concentrations from 10 μM to 20 pM. Test compounds were added to the enzymes and incubated for 30 minute at 37° C. prior to initiating the reaction by the addition of substrate. Reactions were terminated after 20 minutes of incubation at 37° C. by the addition of glacial acetic acid to a final concentration of 3.6% (v/v).
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
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(+)] ADH4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08319
Assay: Inhibition of human alcohol dehydrogenase pi activity
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73