lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOc3ccccc32)cc1
InChIKey: OLQZWHBUNRDXBR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.42, ALogP 4.29, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccncc4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: FXLRBNUCNQXDCC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.52, ALogP 4.01, HBA 8, HBD 0, PSA 94.09, QED 0.4
Compound (SMILES): CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: HYDGBLVZCVRPNL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.52, ALogP 4.95, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(-c4ccccn4)nn(C)c3N(C)C(=O)C2)cc1
InChIKey: LENCRYIEJPVWQL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.52, ALogP 4.01, HBA 8, HBD 0, PSA 94.09, QED 0.4
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOCCCOc1ccccc1
InChIKey: JPRNWMXRFQENNV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.53, ALogP 3.5, HBA 8, HBD 2, PSA 114.74, QED 0.39
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: GSXPIBHUQALRBD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.57, ALogP 4.94, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1
InChIKey: GCDMUIJWDKAKCU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.5, ALogP 3.49, HBA 7, HBD 2, PSA 105.51, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: VBDHAMXHEONACP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 285.34, ALogP 2.86, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: BYZHSZMMUAONJJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 271.32, ALogP 2.47, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cn1cc(C#N)c2ccc(NC(=O)Nc3ccccc3)cc21
InChIKey: DKHWZIZMXRFFLI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.33, ALogP 3.69, HBA 3, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: FOGXCBUSKWTDKV-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 340.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XMPAXFKPWIBALJ-JAEJYZBISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 735.69, ALogP -1.19, HBA 10, HBD 10, PSA 332.66, QED 0.06
Compound (SMILES): CCC1(C(=O)Nc2ccccc2S)CCCCC1
InChIKey: HNJZDNMUVSELCB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 263.41, ALogP 4.27, HBA 2, HBD 2, PSA 29.1, QED 0.78
Compound (SMILES): O=C(O)c1cc(I)c(I)c(I)c1
InChIKey: UCBKDZNMPMBJAB-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 499.81, ALogP 3.2, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN1C2CCC1C(CO)[C@H](OC(=O)c1ccccc1)C2
InChIKey: WOMVCHDWNFNAGP-MLGYPOCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 275.35, ALogP 1.69, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: XFORHASIKUIEPW-SQDDJZLWSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 7.499 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1031.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LWBIVHBOMSYTPD-SPXNPCEJSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 961.13, ALogP -2.96, HBA 13, HBD 12, PSA 370.88, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: MGHCLQAHXZSLMV-KVLKYVLRSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 103.99 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1160.34
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)OCc2ccccn2)cc1
InChIKey: DWMXEZYKPRSNPS-SKXFTCKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 673.77, ALogP 4.52, HBA 8, HBD 6, PSA 175.9, QED 0.09
Compound (SMILES): O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: RHBGITBPARBDPH-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 218.21, ALogP 2.07, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): O=C(O)C1CCN(CCCOc2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)CC1
InChIKey: UMILXTHDUASSHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.52, ALogP 4.65, HBA 5, HBD 3, PSA 98.68, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)CC1
InChIKey: FINHYBFECTZECE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.46, ALogP 3.48, HBA 4, HBD 2, PSA 72.46, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: CMBPIMDJJHAVBX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 501.54, ALogP -0.41, HBA 9, HBD 3, PSA 162.78, QED 0.34
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccccc1)[C@H](OC(=O)c1ccccc1)C2
InChIKey: WSTBUYSFCXEAIP-OFFIPQNZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter in rat striatal membranes.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: QGCOTQUIEYWUEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 394.48, ALogP 3.48, HBA 7, HBD 2, PSA 105.51, QED 0.51
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1OCC
InChIKey: HXXIBONKYAMLRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): CCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: YMKBSXXJJIRYAG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C(=O)OC(C)C)ccc3N2CCC1=O
InChIKey: OBMUUAJZUYBTNJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.37, ALogP 3.25, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Oc1nc2ccccc2cc1-c1cc2cc(OCCN3CCCCC3)ccc2[nH]1
InChIKey: IFNGRZXJQFDVBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.48, ALogP 4.95, HBA 4, HBD 2, PSA 61.38, QED 0.51
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c2ccccc21
InChIKey: XZKOBCVRTHCGDQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.52, ALogP 4.89, HBA 5, HBD 1, PSA 95.79, QED 0.43
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CN)o3)cc21
InChIKey: LFDQDCYGGJMWEF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.39, ALogP 3.91, HBA 6, HBD 2, PSA 92.8, QED 0.59
Compound (SMILES): CCN(CC)CCO
InChIKey: BFSVOASYOCHEOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 117.19, ALogP 0.32, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1C#N
InChIKey: JKNKWKUMEYMPCD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.32, ALogP 3.52, HBA 3, HBD 2, PSA 74.15, QED 0.9
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1C#N
InChIKey: QUKDYDVHUOYSOK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.31, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: BNNNOPCOUAIGBK-BTTDOTOKSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 973.18, ALogP -1.29, HBA 12, HBD 11, PSA 350.65, QED 0.05
Compound (SMILES): COC(=O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: VOKBJUGRXJLLDM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.4, ALogP 4.83, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIKey: FMHUWDDFCIGSCN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCCCCCCP(=O)(O)OCC
InChIKey: HCDLTAHUJKIXJE-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 208.24, ALogP 3.18, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BLPUOQGPBJPXRL-FNORWQNLSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Nc1ncc(Cc2cc(Br)c(N)c(Br)c2)c(N)n1
InChIKey: AXRSVXLSIKCXRM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.05, ALogP 2.34, HBA 5, HBD 3, PSA 103.84, QED 0.7
Compound (SMILES): COC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1
InChIKey: KDPMZKZPARTUIW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CCc1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: FEJNMEWMOGJDIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 241.33, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCc1cc(OC2CCCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: VSCDIBRPSQPEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.66, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: RBDCBLCAUZBURK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1
InChIKey: YFNAKWJUFRRKBZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): c1ccc(Nc2nc(-c3ccco3)nc3ccccc23)cc1
InChIKey: QXNYTEGOGSNTPC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSC2=NCCS2)c1O
InChIKey: AEZUIGRHDSRYGK-ONNFQVAWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.44, ALogP 2.13, HBA 7, HBD 2, PSA 108.7, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: DGOSGFYDFDYMCW-OEFRVDPMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 S557A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 672.94, ALogP 7.31, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human HaCaT cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.62, ALogP 4.69, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QRMJQIXNAMWZGT-DTDKCHBMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 616.57, ALogP -2.25, HBA 9, HBD 9, PSA 303.56, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIKey: JKRSRTFLHYYBQJ-QBHOUYDASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1=O
InChIKey: LORGUYKWJMFEHR-DZUOILHNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 622.76, ALogP 4.39, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CN(CCN1CCCC1)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIKey: IBOKJUAXDYEXAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 291.35, ALogP 1.69, HBA 4, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): CN(CCN1CCCC1)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: BQJDDAHSMWNLQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.35, ALogP 1.69, HBA 4, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: KBEUKMLEXDGSBY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1ccc(-c2nc(NC3CCCCC3)c3ccccc3n2)cc1
InChIKey: DIKXFQQKKWIAMK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.41, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC1=C2CCc3cc(Br)ccc3N2CCC1=O
InChIKey: ONZNEFRNIRNYNO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 292.18, ALogP 3.45, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: IELJCFNWBRXBQF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.39, ALogP 5.1, HBA 4, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: IAZIPQAHFGORDU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.39, ALogP 4.82, HBA 5, HBD 1, PSA 80.95, QED 0.41
Compound (SMILES): Cc1c(C)c2ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)cc2oc1=O
InChIKey: YBJSUOSSLURUTL-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory potency against Monoamine oxidase A
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 3.61, HBA 5, HBD 0, PSA 65.74, QED 0.8
Compound (SMILES): COc1cccc(CCN(C)CCN2CCCC2)c1
InChIKey: ONEYKUNAKJBSAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 262.4, ALogP 2.27, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XRMQXOYLWNWWCU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 425.32, ALogP 5.84, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: OPGTYZLENOOKIS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.32, ALogP 5.84, HBA 2, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1=O
InChIKey: KQSZYLJEZOPGFG-LJWNLINESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 608.74, ALogP 4, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1
InChIKey: HVQORTSVHNWKTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 679.31, ALogP 5.42, HBA 10, HBD 0, PSA 75.54, QED 0.21
Compound (SMILES): CC1=C2CCc3cc(OCc4ccc(Cl)cc4)ccc3N2CCC1=O
InChIKey: UFJDFUAZZPJKNZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.85, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIKey: KXRWORMMOREIQT-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.52, ALogP 4.35, HBA 3, HBD 0, PSA 54.45, QED 0.5
Compound (SMILES): CCCN(CCC)C1COc2c(ccc3sc(N)nc23)C1
InChIKey: NFIBVHPLILJWFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]-0437 as radioligand.
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1cccnc1
InChIKey: QJOAYOHFDVJNOX-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.54, ALogP 4.14, HBA 4, HBD 0, PSA 67.34, QED 0.45
Compound (SMILES): CCCN(CCC)C1Cc2cc3nc(N)sc3cc2C1
InChIKey: REAPOTFJKWYQFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]NPA as radioligand.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)n2)c1
InChIKey: ITJUUTBLPGKSOG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: BSYPGOABDXSGOL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.82, HBA 6, HBD 2, PSA 114.34, QED 0.59
Compound (SMILES): C/C(=C\COc1ccc2c(C)c(C)c(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: KLXKFACEHUDUHL-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory potency against Monoamine oxidase B
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.4, ALogP 4, HBA 5, HBD 0, PSA 65.74, QED 0.78
Compound (SMILES): CCCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIKey: ATSPJWSPZOZBIJ-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 21030 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.46, ALogP 7.2, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): CCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIKey: HLAIKZZXNZXXOQ-UHFFFAOYSA-N
Target: Diacylglycerol acyltransferase/mycolyltransferase Ag85C (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQN9
Assay: In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobacterium tuberculosis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.38, ALogP 6.03, HBA 4, HBD 0, PSA 44.76, QED 0.49
Compound (SMILES): Cn1cc(C#N)c2ccc(Nc3ncc(-c4ccccc4CNC(=O)OC4CCOC4)o3)cc21
InChIKey: JOPFFCLDCVAZLW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity tested against inosine-5'-monophosphate dehydrogenase 2 (IMPDH-II) enzyme
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.49, ALogP 4.46, HBA 8, HBD 2, PSA 114.34, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2ncc(Cl)c(N3CCN(C(=O)c4ccco4)CC3)c2=O)CC1
InChIKey: IEQYKKSEYPPICP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex membranes
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 597.16, ALogP 4.23, HBA 9, HBD 0, PSA 87.29, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)c(C)c1
InChIKey: BTQSMXQASOGCKJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.48, ALogP 5.15, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: VZMKKJHOVVQXEL-KEKNWZKVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.6, ALogP 3.52, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1ccccc1CCN(C)CCN1CCCC1
InChIKey: RBZGHCXGFZZCHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 262.4, ALogP 2.27, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)N(C)CCN2CCCC2)cc1
InChIKey: VOSVGSCKMXNIIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from Sigma opioid receptor type 1 in guinea pig brain membrane
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: ZPBRITYUMNFHMB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.42, ALogP 4.95, HBA 3, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: BWDLBLAJUHSOJU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 305.38, ALogP 3.89, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1
InChIKey: BAJOTSCRNKRKED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]NPA as radioligand.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): CCCNC1Cc2cc3nc(N)sc3cc2C1
InChIKey: BRWKJOUZUNEUTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]NPA as radioligand.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 247.37, ALogP 2.35, HBA 4, HBD 2, PSA 50.94, QED 0.88
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIKey: WFJCJROZXOJFAE-FQEVSTJZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.55, ALogP 4.75, HBA 3, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey: VAWIHHCJRBQOLP-ZDUSSCGKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.45, ALogP 5.54, HBA 3, HBD 0, PSA 54.45, QED 0.19
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccn2)c1O
InChIKey: ALDCNHLMTCRENB-WUXMJOGZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 341.39, ALogP 2.48, HBA 6, HBD 2, PSA 109.23, QED 0.47
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-HT2A receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(Cl)c1N
InChIKey: ABHLPXGHFJKIMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 263.73, ALogP 1.78, HBA 5, HBD 3, PSA 103.84, QED 0.72
Compound (SMILES): C[C@H]1Cc2cc(Cl)ccc2N2C=CC(=O)C[C@H]12
InChIKey: OBDCSTNDGGOQNF-LKFCYVNXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human Steroid 5-alpha-reductase type I
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 247.72, ALogP 3.19, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(Br)cc3Cl)c(C)nn12
InChIKey: GQBIMIUJNCVMCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Affinity for the Corticotropin releasing factor receptor 1 (CRHR1) was determined in rat brain
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.78, ALogP 3.92, HBA 7, HBD 0, PSA 64.78, QED 0.5
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1C
InChIKey: LNYJTZAANUZBBI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 5.15, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: FTLQHAHCNMMAKX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.42, ALogP 4.44, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): CC(=O)O/N=C1\CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
InChIKey: MBPPUFICBXAATR-RMLRFSFXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Compound was tested for its ability to displace [3H]AVP from its specific binding sites in Rat liver (AVP-V1a receptor).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.51, ALogP 4.96, HBA 5, HBD 1, PSA 88.07, QED 0.45
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cnccn1
InChIKey: RTOXKPNKUXIUNC-UXBLZVDNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 285.35, ALogP 1.52, HBA 5, HBD 0, PSA 55.32, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccs2)s1
InChIKey: BLOLSIOUOOBUTD-FMIVXFBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit reuptake of dopamine ([3H]DA) at dopamine transporter of rat striatum
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCc1ccccc1
InChIKey: YEWAPFKTDRVDLG-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 357.49, ALogP 3.96, HBA 3, HBD 0, PSA 54.45, QED 0.66
Compound (SMILES): CCCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: ABWVHMRPSGGLNQ-ZDUSSCGKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.42, ALogP 3.13, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)CCCCCc1ccccc1
InChIKey: FQHDUEOHSBYAEM-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62658
Assay: In vitro inhibition of rotamase activity of FK506 binding protein 12
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 371.52, ALogP 4.35, HBA 3, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSc2nc3ccccc3s2)c1)C(N)=O
InChIKey: YKKHGAQJLNLGMM-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by polyGAT phosphorylation
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.45, ALogP 3.39, HBA 7, HBD 3, PSA 120.23, QED 0.27
Compound (SMILES): CCOc1c(C)c(C)c(Cc2cnc(N)nc2N)c(C)c1C
InChIKey: OMMIPZRITGPWHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.41, ALogP 2.86, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): COc1c(C)c(C)c(Cc2cnc(N)nc2N)c(C)c1C
InChIKey: ZEYBRIFMPFUICX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 286.38, ALogP 2.47, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: AZNLVBWSZDPKAA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin expressed in FreeStyle 293 expression system
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CC1=C2CCc3cc(-c4ccccc4)ccc3N2CCC1=O
InChIKey: CXTREIVDNSBNOF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.38, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha;NA=not active
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71