lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: RGPDIGOSVORSAK-STHHAXOLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCC3)c3ccccc32)cc1Cl
InChIKey: WGUZDFUTQJHFKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 332.27, ALogP 5.67, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CSC(=N)Nc1ccc(Cl)cc1.I
InChIKey: IAMICGGSPZGNBW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 200.69, ALogP 3.05, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for inhibitory activity against Dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibitory activity against phosphodiesterase-2 (PDE2) isolated from bovine adrenal gland
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Br.NC1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFTQXCVDKYKVJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): C=CCN(CC=C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: OFRUPXFAFFGETI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.45, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)/C=C\CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: DLUPLDRJCWJNLK-FIROTODESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 670.9, ALogP 3.5, HBA 9, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: HVILDAGPPRJFNN-JKNWYXLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 674.89, ALogP 2.72, HBA 10, HBD 5, PSA 169.08, QED 0.22
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CCC/N=C(\N)n1cccn1.Cl
InChIKey: SMTGBEIHRBSAIR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 152.2, ALogP 0.46, HBA 3, HBD 1, PSA 56.2, QED 0.49
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: JTGGAFQKSNSCJZ-UQIIZPHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition human cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIKey: QBEYTQZMQMRCRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 435.57, ALogP 3.74, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.Cl
InChIKey: UDGQQGZVMXRRQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 401.55, ALogP 3.16, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.Cl
InChIKey: GFGGZTNVJUNZEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 447.58, ALogP 3.88, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: YUWFKFBORNVPBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 451.54, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]MK912 from adrenergic Alpha-2C receptor in HepG2 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse DPP4 at 1 mg/kg
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-LMOVPXPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 10691 nM (pChEMBL 4.96999979019165)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIKey: VAPUWJSPUKOQCG-MCJVGQIASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09216
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 450.54, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin(FIIa).
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIKey: ZPMVNZLARAEGHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The nitro derivative RLH-033 shows significant selectivity for the [3H]-(=)-PENT site over muscarinic 1 in rat using [3H]pirenzepine as radioligand
Measurement: Ki > 17600 nM (pChEMBL 4.754000186920166)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CSC(=N)Nc1ccc(Cl)cc1.I
InChIKey: IAMICGGSPZGNBW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 200.69, ALogP 3.05, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for inhibitory activity against adrenergic alpha-1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist effect on the Dopamine D4.2 receptor was determined by evaluating effective concentration causing stimulation of mitogenesis
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition human cathepsin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK9112 from human recombinant adrenergic alpha2A receptor expressed in insect Sf9 cells after 60 mins
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: The nitro derivative RLH-033 shows significant selectivity for the [3H]-(=)-PENT site over muscarinic 2 in rat using [3H]QN as radioligand
Measurement: Ki > 34200 nM (pChEMBL 4.466000080108643)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Compound was tested for inhibitory activity against adrenergic alpha-2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition human BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78