lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)CCNC(=O)OCc1ccccc1
InChIKey: NVJAGSDAJMYVRO-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 2.03, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C#N
InChIKey: LCLCEMQUHSEJAD-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.41, ALogP 2.94, HBA 10, HBD 1, PSA 140.06, QED 0.55
Compound (SMILES): CCCCOc1ccc(-n2cnc(C)c2)cc1
InChIKey: ITXWTUUAROJZDN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 359.75 nM (pChEMBL 6.440000057220459)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C)OCc1ccccc1
InChIKey: GJPVONFLVJBXNU-IJYLFTOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 600.71, ALogP 3.04, HBA 7, HBD 3, PSA 153.91, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: NPWARPHZHOFXPU-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 624.74, ALogP 2.94, HBA 7, HBD 6, PSA 175.54, QED 0.13
Compound (SMILES): O=C(O)/C=C(\CC(=O)O)C(=O)O
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.11, ALogP -0.44, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): CS[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIKey: PQGXOXCDSNMDRS-FBCQKBJTSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 238.22, ALogP -0.91, HBA 5, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O)OCc1ccccc1
InChIKey: AHAVBKNGKPWROK-ZDQTVZPGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 636.75, ALogP 3.46, HBA 7, HBD 5, PSA 137.35, QED 0.15
Compound (SMILES): O=S1(=O)N(Cc2cccc(I)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(I)c1
InChIKey: UZQKURFZWNWDNX-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 826.49, ALogP 5.08, HBA 6, HBD 2, PSA 99.54, QED 0.22
Compound (SMILES): Cc1ccnc(N2C(=O)CSC2c2c(F)cccc2Cl)c1
InChIKey: OPQPKXNKKGTKBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.79, ALogP 3.96, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)CP(=O)(O)O
InChIKey: KSMRYGYJCPJIEJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP 24.11) from rat kidney cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.43, ALogP 1.41, HBA 5, HBD 4, PSA 158.07, QED 0.39
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-BFAHVLGLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: KLZNNJWZKFJJQR-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.5, ALogP 3.45, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCCO[N+](=O)[O-]
InChIKey: OEMOFQQSFOYXJB-OBGWFSINSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.39, ALogP 2.69, HBA 9, HBD 1, PSA 129.72, QED 0.23
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ZRGOGUKQKMNHFJ-IRXDYDNUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.44, ALogP 2.67, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: BIPQYRPNPURTPO-FPOVZHCZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 2.96, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: UTAFETDONDFNBQ-XODNFHPESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 539.63, ALogP 6.4, HBA 6, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCC3)C2=O)c1
InChIKey: YRDCVSLWPXSVMY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 480.57, ALogP 4.7, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: YIFXOZWXRGTDDB-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIKey: NSKKDQHVBBPERX-GJZGRUSLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.39, ALogP 1, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: IETYOPRTBIECNE-REWPJTCUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.52, ALogP 3.74, HBA 4, HBD 3, PSA 100.29, QED 0.42
Compound (SMILES): C/C(=N\N=C(N)N)c1cccc(C(=N)N)c1
InChIKey: SUXPORYFMJBFHU-GIDUJCDVSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 218.26, ALogP -0.03, HBA 3, HBD 4, PSA 126.63, QED 0.32
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-KLCVKJMQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-OZNQKUEASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C
InChIKey: IOHMUFHBGKHXLH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): CCCCOc1ccc(-c2cc[n+](C)[nH]2)cc1
InChIKey: VMKNDIQDOBATQU-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 231.32, ALogP 2.69, HBA 1, HBD 1, PSA 28.9, QED 0.62
Compound (SMILES): CCCCOc1ccc(-c2ccnn2C)cc1
InChIKey: DWBVBONATVNRGC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1967.89 nM (pChEMBL 5.710000038146973)
Descriptors: MW 230.31, ALogP 3.27, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2oncc2C)cc1
InChIKey: KWEADCNYIUWGLT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 479.73 nM (pChEMBL 6.320000171661377)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O
InChIKey: XQZBQRFNKIJSPD-BPUTZDHNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.42, ALogP 1.39, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)CC3CCCCC3)C2=O)c1
InChIKey: RVEWFAPZRMGDTO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 522.65, ALogP 5.87, HBA 4, HBD 2, PSA 90.87, QED 0.41
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)OCc1ccccc1
InChIKey: SEWLQRPKYMZHDM-CYBMUJFWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 2.53, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: BXQWUMVTODIAKY-DLBZAZTESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.47, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CCNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OBAAIGREYDUOHX-LFLXKQNJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.42, ALogP -0.61, HBA 11, HBD 4, PSA 152.88, QED 0.49
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: ASSBEMCEDOONKS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 597.63, ALogP 5.47, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)SCP(=O)(O)O
InChIKey: GXPUAABRBCUKDV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP 24.11) from rat kidney cortex membranes
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.43, ALogP 2.72, HBA 4, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)C(CCP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: WXGHTKLNULXPLS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP 24.11) from rat kidney cortex membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.39, ALogP 2.67, HBA 3, HBD 4, PSA 123.93, QED 0.45
Compound (SMILES): CCOC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: ZGDQUQUBRNXFSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.54, ALogP 5.09, HBA 4, HBD 2, PSA 63.49, QED 0.39
Compound (SMILES): CC/C(=N\N=C(N)N)c1cccc(C(=N)N)c1
InChIKey: OKYVWBONGNEVLA-CXUHLZMHSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 232.29, ALogP 0.36, HBA 3, HBD 4, PSA 126.63, QED 0.34
Compound (SMILES): N=C(N)c1cccc(-c2cccc(C(=N)N)n2)n1
InChIKey: UUSJIECFMYLBBU-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2cc(C)no2)cc1
InChIKey: XEKAEMQSBUSNIO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6067.36 nM (pChEMBL 5.21999979019165)
Descriptors: MW 231.29, ALogP 3.83, HBA 3, HBD 0, PSA 35.26, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: CNBCNQRFXCKGJF-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.6, ALogP 5.09, HBA 4, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: IRRPXMUZTPWEPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.46, ALogP 4.72, HBA 6, HBD 0, PSA 68.71, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ccnc(C(=N)N)n2)c1
InChIKey: BGDLTUWGRGDBIB-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 240.27, ALogP 0.71, HBA 4, HBD 4, PSA 125.52, QED 0.47
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-LKNRODPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCCOc1ccc(-c2cnco2)cc1
InChIKey: PSSBWTPALOUROH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)C(C2)N(C)CC[C@]314
InChIKey: KBKTWSOCLDXSQT-OSLYBJCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 5.13, HBA 5, HBD 1, PSA 46.86, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CSC2c2c(F)cccc2F)c1
InChIKey: YUDGLTAVCSEGLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.36, ALogP 3.76, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)OCP(=O)(O)O
InChIKey: SNEHGVCQGUSMSB-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP 24.11) from rat kidney cortex membranes
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.36, ALogP 2.01, HBA 4, HBD 4, PSA 133.16, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: CNBCNQRFXCKGJF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 494.6, ALogP 5.09, HBA 4, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-KOJZRSEWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@H]2c1ccncc1
InChIKey: XAAZZZPPMNDFEH-NTDSLLQYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human progesterone 17-alpha-hydroxylase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: AQMQNHMJAJDOKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.49, QED 0.43
Compound (SMILES): CCCCOc1ccc(-c2ncc[nH]2)cc1
InChIKey: QBXIGUJIZJQJQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 18706.82 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: WXUQPWYPRTYWIR-JVVDOCDTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.44, ALogP 1.13, HBA 7, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: BKIYUSXBJJEODV-VQCBNXJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.42, ALogP 0.96, HBA 7, HBD 3, PSA 128.53, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: HELJBCMRZADMRA-OZCDKMRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C(N)=O
InChIKey: MCHMSWDIWZCSRF-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.43, ALogP 2.17, HBA 10, HBD 2, PSA 159.36, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1nonc1C
InChIKey: MUYDNDVBSVJQGH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.43, ALogP 3.38, HBA 9, HBD 1, PSA 116.27, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C#N
InChIKey: CMZPPYNGVLTZLM-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C(=O)O
InChIKey: OBFMOQKWCCECHT-YOEHRIQHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.45, ALogP 2.26, HBA 4, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-AXPXABNXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-UFUIKGBBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nnc1NCCN1CCOCC1
InChIKey: GPACEISPPBYITD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 332.84, ALogP 2.85, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): c1ccc(-c2cc(Cc3ccc4ccccc4c3)c(NCCN3CCOCC3)nn2)cc1
InChIKey: FQTIFUAYWZPUQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.55, ALogP 4.63, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): CCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIKey: JYWDWTWKTYLBED-NUGSKGIGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 1404.9 nM (pChEMBL 5.849999904632568)
Descriptors: MW 477.56, ALogP 4.97, HBA 6, HBD 2, PSA 114.55, QED 0.32
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccccc3)c3c2C[C@@]2(O)C4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: IHKXHYSWZMLTBZ-CCLUMUJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCOc1ccc(-c2c[nH]cn2)cc1
InChIKey: VSYIEXFPNPTQGT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 216.28, ALogP 3.26, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2ccncc2)cc1
InChIKey: CFJNAALMLFXEDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: QRDYOYPORKWZCP-YDRQLGOLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.39, ALogP 0.36, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C
InChIKey: MMQISBUAJBZUGQ-AGISUJMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.71, ALogP 2.01, HBA 8, HBD 4, PSA 174.14, QED 0.21
Compound (SMILES): CCC(C)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)CC
InChIKey: YHJNTLKXPXYSDG-LJJIEIRVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 644.76, ALogP 2.79, HBA 8, HBD 4, PSA 174.14, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C#N)no[n+]1[O-]
InChIKey: HDMJNXWPNBWSHH-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: SRNHTXAWJKUBJG-WMZOPIPTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.47, ALogP 2.97, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOCC3=O)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: FPJVKUSRWZBOFF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.47, ALogP 3.99, HBA 4, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1
InChIKey: MKKSGKUWQUXKAQ-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 340.4, ALogP 1.3, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-SIBCGJTDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: AWIQJZYUGHZLJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.51, ALogP 4.87, HBA 7, HBD 0, PSA 77.94, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CCO
InChIKey: FYLOWTBDBGDCHK-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CC(C)[S+]([O-])Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: QLWMWMWLNAJWQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.61, ALogP 4.65, HBA 4, HBD 2, PSA 77.32, QED 0.35
Compound (SMILES): CC(C)SCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: SVYVQAJETHSYFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.61, ALogP 5.63, HBA 4, HBD 2, PSA 54.26, QED 0.35
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NS(C)(=O)=O
InChIKey: USIJBVMTGVJUNB-RYUDHWBXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.43, ALogP 0.68, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): O=C1CCC(CCN2CC(N3CCOC(c4ccccc4)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: YBYSBOXLPMEIAC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 578.58, ALogP 6.2, HBA 4, HBD 0, PSA 36.02, QED 0.32
Compound (SMILES): O=C1CCC(CCN2CC(N3CCCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: OJBWZYNMKJKQQS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.51, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
InChIKey: CGBDAHCDSVOMCF-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 631.75, ALogP 3.23, HBA 7, HBD 3, PSA 128.64, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1
InChIKey: JXCRNYYHOBWABD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 688.8, ALogP 2.59, HBA 8, HBD 4, PSA 157.74, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C)c1
InChIKey: YJCQYSJHQKKCFS-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.43, ALogP 3.38, HBA 9, HBD 1, PSA 116.27, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc3ccccc3c2)nnc1NCCN1CCOCC1
InChIKey: HKNVQEWOUZPDHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): O=C(O)C[C@]1(C(=O)O)O[C@H]1C(=O)O
InChIKey: NEDLLNIZNWRDMG-DZSWIPIPSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 190.11, ALogP -1.23, HBA 4, HBD 3, PSA 124.43, QED 0.47
Compound (SMILES): COCCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIKey: VSBMIKSTPGIAGB-KTZMUZOWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 6724.2 nM (pChEMBL 5.170000076293945)
Descriptors: MW 507.59, ALogP 4.6, HBA 7, HBD 2, PSA 123.78, QED 0.27
Compound (SMILES): Cc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: GBORHFHYPAQPQQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.22, ALogP 4.98, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): O=C1CCC(CCN2CC(N3C4CCC3CC(O)C4)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: KTXKMQHPDFFNCC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 542.55, ALogP 5.12, HBA 4, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: WHLKEJMJCAGFRW-KKMKTNMSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 173.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 531.65, ALogP 6.28, HBA 6, HBD 2, PSA 114.55, QED 0.24
Compound (SMILES): CC/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JDSLZZDHOWLABO-LFLXKQNJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.48, ALogP -0.03, HBA 11, HBD 4, PSA 136.14, QED 0.29
Compound (SMILES): CC/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FABRULMJHVBZGJ-ATJVVDHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.93, ALogP 0.62, HBA 11, HBD 4, PSA 136.14, QED 0.21
Compound (SMILES): CCCNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSXHYCVXDWOJQG-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.44, ALogP -0.22, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): C=CCN1C(=O)c2cc3c(OC)cc(OC)cc3n2C1=S
InChIKey: KSNLKVMMYVSDKU-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.36, ALogP 2.43, HBA 5, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2no[n+]([O-])c2C(N)=O)c1
InChIKey: POCJPWQUHNEEPC-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CRCTUVJHFZEJKC-FCHUYYIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.6, ALogP 4.12, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1N(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JWEXKLDXNNGJMP-YTMVLYRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.72, ALogP 5.72, HBA 5, HBD 3, PSA 90.9, QED 0.3
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-BKHHGCLFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): O=C1CCC(CCN2CC(N3CC[S+]([O-])CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: POVNTWJCRHSIPG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 534.55, ALogP 4.19, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): CC(C)/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CINHREZUVNXOIY-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.51, ALogP 0.36, HBA 11, HBD 4, PSA 136.14, QED 0.29
Compound (SMILES): O=C(NC1CC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YGINKEIQJRPERE-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.43, ALogP -0.47, HBA 11, HBD 4, PSA 152.88, QED 0.48
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: TZOKMWXGAXPQIM-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)Oc3nn[nH]n3)cc(-c3ccc(Br)cc3)nc12
InChIKey: FFBGLVSIBIKUOL-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.68, ALogP 4.36, HBA 6, HBD 1, PSA 93.65, QED 0.47
Compound (SMILES): O=C1CCC(CCN2CC(N3CCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: UXOFSGJDRPUGPP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.49, ALogP 4.19, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CCC/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ISGVMLXODTYLCI-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.51, ALogP 0.36, HBA 11, HBD 4, PSA 136.14, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: XJKMOZFCIYEDDT-KBKYJPHKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.63, ALogP 5.89, HBA 6, HBD 2, PSA 114.55, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: WMXZEBHSAJEWND-LUOAPIJWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 531.65, ALogP 6.14, HBA 6, HBD 2, PSA 114.55, QED 0.24
Compound (SMILES): O=C1CCC(CCN2CCC(O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: VFMALDMKHOEVIT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 537.53, ALogP 6.43, HBA 3, HBD 1, PSA 43.78, QED 0.38
Compound (SMILES): Cc1cccc(CN2CC(CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)c1
InChIKey: VLDSZNQLCKJCMQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.51, ALogP 4.77, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)nn3C)s2)SC1=S
InChIKey: KEBYCDOAKSSMIY-WDZFZDKYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.48, ALogP 4.39, HBA 6, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)o1
InChIKey: YOLLAYRIPHPDMG-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 514.58, ALogP 5.54, HBA 7, HBD 0, PSA 80.06, QED 0.15