lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human recombinant KLK2 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MENQCIVHHONJLU-YZRLXODZSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.57, ALogP 4.42, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of EGFP-fused human GluN2A receptor expressed in HEK293T cells assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: WRPOZQFPVOIPSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 432.31, ALogP 4.26, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c12.O=C(O)C(=O)O
InChIKey: GXZAKHNZDZWTDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GLMVMQXWYMJJQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: DIKGPWVGRRHAKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c1
InChIKey: SEFPJLPOFRMGEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1
InChIKey: JAJJLYDIXJELRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12.O=C(O)C(=O)O
InChIKey: FTWLMQRWYILDDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12
InChIKey: YVFSTSJRIZSJNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 544.41, ALogP 4.28, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1
InChIKey: PXUGVMBTUUMPQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: YOZKWQSSNGTVAW-JMAPEOGHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.72, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1.O=C(O)C(=O)O
InChIKey: OBIVCDXDPAEMMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: RREXTSILCFSOLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.29, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIKey: NUBCWGBHAYLKBS-FRKPEAEDSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5520 nM (pChEMBL 5.257999897003174)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: ribose-5-phosphate isomerase (SINGLE PROTEIN), Spinacia oleracea
UniProt: Q8RU73
Assay: Competitive inhibition of Spinacia oleracea RPIA assessed as inhibition constant using D-ribose-5-phosphate as substrate by Cheng-Prusoff equation analysis
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: AWPASOZUABXVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 420.65, ALogP 4.5, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: AEQHEVDDTLOOMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.67, ALogP 4.74, HBA 5, HBD 0, PSA 25.85, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: GXAJAEYMTGMWDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1
InChIKey: PBQPCCMEDMVKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.66, ALogP 4.2, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: LHRSLSNYJPWXLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.09, ALogP 4.85, HBA 5, HBD 0, PSA 22.19, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccs1
InChIKey: NATNBAQTCHTIFV-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C)cc2)cc(OCCc2ccc(C)cc2)n1)C(=O)O
InChIKey: BUCFYPOIQPKROS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.66, ALogP 6.07, HBA 6, HBD 1, PSA 81.54, QED 0.22
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity towards neuronal nitric oxide synthase (nNOS)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity determined against dopamine receptor D2 in rat caudate membranes using [3H]- raclopride as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-QZLCNWOESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human opioid mu receptors (DAMGO) transfected onto CHO cells
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human opioid mu receptor transfected onto CHO cells
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human oOpioid receptor mu 1 (DAMGO) transfected onto CHO cells
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C
InChIKey: AJULDGAPFSVVHF-WUXMJOGZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Antagonist activity at bovine lung membrane adrenergic beta-2 receptor
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C
InChIKey: XTWDPMSYYKHNOK-YRNVUSSQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Antagonist activity at bovine lung membrane adrenergic beta-2 receptor
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: LJIRQKCQUPMGIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-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: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
InChIKey: RDBUEZAMXPXNRH-UHFFFAOYSA-O
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MENQCIVHHONJLU-YZRLXODZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.57, ALogP 4.42, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of EGFP-fused human GluN2B receptor expressed in HEK293T cells assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: YOZKWQSSNGTVAW-JMAPEOGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 561.72, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIKey: NUBCWGBHAYLKBS-FRKPEAEDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20270 nM (pChEMBL 4.692999839782715)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKD7
Assay: Competitive inhibition of Mycobacterium tuberculosis RPIB using D-ribose-5-phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: AWPASOZUABXVOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.65, ALogP 4.5, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: AEQHEVDDTLOOMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.67, ALogP 4.74, HBA 5, HBD 0, PSA 25.85, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: GXAJAEYMTGMWDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1
InChIKey: PBQPCCMEDMVKBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.66, ALogP 4.2, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: LHRSLSNYJPWXLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.09, ALogP 4.85, HBA 5, HBD 0, PSA 22.19, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccs1
InChIKey: NATNBAQTCHTIFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity towards inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 199000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-QZLCNWOESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibitory concentration against cathepsin E
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor delta 1 (Cl-DPDPE) transfected onto CHO cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: LJIRQKCQUPMGIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA (unknown origin) using Biophen CS-05(88) as substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MENQCIVHHONJLU-YZRLXODZSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 398.57, ALogP 4.42, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of EGFP-fused human GluN2C receptor expressed in HEK293T cells assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKD7
Assay: Competitive inhibition of Mycobacterium tuberculosis RPIB using D-ribose-5-phosphate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity towards endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: EC50 for binding of [35S]- GTPdeltaS in cloned human Opioid receptor kappa 1 (U-69,593) transfected onto CHO cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using Biophen CS-21(66) as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulation of EGFP-fused human GluN2D receptor expressed in HEK293T cells assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8