lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O
InChIKey: BSCMXZDABPTCNN-OYKVQYDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.42, ALogP 2.06, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
InChIKey: HICLVBHTXPRGHR-OZBJMMHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
InChIKey: WKZQYOGJYMCSPM-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.46, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
InChIKey: RURTXDUFVIOALE-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 242.37, ALogP 3.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-MNOVXSKESA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Predicted affinity for imidazoline receptor I2 by three field CoMFA model
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: LWSMSVQQKULODQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 226.32, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIKey: KXDIYSZQVVAYOA-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 310.46, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: MCWNRJVMXBUUPG-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIKey: RWFSSGIYTQCWMB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.35, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to RAR beta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: BARYHSADJVEXIX-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.41, ALogP 3.98, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: TYYIXERJKMDZBL-FQNRMIAFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to RAR alpha receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-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 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: OMACGBWDDJLXNR-LBPRGKRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VWOKJHQJMHGXMV-ZDUSSCGKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RMAHZBKEPFXNHG-GJZGRUSLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.5, ALogP 0.92, HBA 4, HBD 4, PSA 87.3, QED 0.49
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VNBAVMHWKPMKEO-ZDUSSCGKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.99, ALogP 1.9, HBA 7, HBD 4, PSA 155.26, QED 0.18
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1
InChIKey: QWKBVYMYRJYVKE-ZDUSSCGKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: MJALKSPFTYWAAL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: MXYHBEGHRXMSNT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: QFGHSAAJZBLSSS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: NTFWSCPFRKNWEI-FQEVSTJZSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibition of Activated protein C (aPC)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase 1 encoded by Rv1284 by stopped flow CO2 hydration assay
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): C=CCN1CCC2c3cccc(C#N)c3CCC21
InChIKey: ZOXQOLDAOFYVMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of drug-resistant chicken cSrc double mutant expressed in Escherichia coli
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 2.0
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 3 was determined by measuring the inhibition of [3H]NalBzoH binding to guinea pig cerebellar membranes
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 3 was determined by measuring the inhibition of [3H]NalBzoH binding to guinea pig cerebellar membranes
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1470.83
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 226-301
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: NXPNPFPVJPLLLG-JLHYYAGUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.5, ALogP 5.75, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: HMBSMLATJKWAHH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.55, ALogP 5.02, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity against Opioid receptor kappa 3 was determined by measuring the inhibition of [3H]NalBzoH binding to guinea pig cerebellar membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1442.78
Compound (SMILES): Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
InChIKey: YOELZIQOLWZLQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the agonistic activity against Opioid receptor mu 1 in guinea pig ileum.
Measurement: IC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1362.65
Compound (SMILES): C/C(=C\c1cc(C(=O)O)cs1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ZEDKEKWGCXBKCJ-NTEUORMPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DDMSNOUDIPYYBN-WYMLVPIESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity for retinoic acid receptor RXR gamma in transcriptional activation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.52, ALogP 6.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-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 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: RLAXBRLFWGMJNW-JTOWCYLCSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: RXAGYENDHOXBOY-OYKVQYDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-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 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: FEXQCCZGFPBLFT-OCJTYSPUSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 496.6, ALogP 1.21, HBA 9, HBD 4, PSA 157.41, QED 0.32
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: TXYRCYTZTKAKKO-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: JNWFHCVDXXIENW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Inhibition of radiolabeled [3H]GR-113808 ligand binding to 5-hydroxytryptamine 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-arrestin 2 recruitment assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O
InChIKey: BSCMXZDABPTCNN-OYKVQYDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at mu receptor was determined in guinea pig ileum
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.42, ALogP 2.06, HBA 4, HBD 3, PSA 103.86, QED 0.75
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radioligand, in cloned mammalian receptors expressed in CHO-K1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
InChIKey: HICLVBHTXPRGHR-OZBJMMHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at Opioid receptor mu 1 was determined in guinea pig ileum
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to RAR gamma receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to RAR beta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to RAR alpha receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-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 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: OMACGBWDDJLXNR-LBPRGKRZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VWOKJHQJMHGXMV-ZDUSSCGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RMAHZBKEPFXNHG-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9, MMP-9
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 365.5, ALogP 0.92, HBA 4, HBD 4, PSA 87.3, QED 0.49
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
InChIKey: VNBAVMHWKPMKEO-ZDUSSCGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.99, ALogP 1.9, HBA 7, HBD 4, PSA 155.26, QED 0.18
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31