lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=N)S
InChIKey: LSTFVBJCPOREHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 1.69, HBA 4, HBD 4, PSA 88.1, QED 0.27
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1
InChIKey: ZMBBKVGMOIMAPX-ODJFZNCDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.58, ALogP 5.39, HBA 6, HBD 2, PSA 139.75, QED 0.16
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)c(C)c1
InChIKey: BNOARKHAHGSVLH-RUJXCBFBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.59, ALogP 4.51, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: YZYVIMIKWFNJRA-IIZANFQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Effective dose was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methyl ester.
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 737.92, ALogP 0.43, HBA 8, HBD 6, PSA 208.9, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: WXVMXEUPLSLIAE-XWGVYQGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to opioid receptor delta was determined in rat brain using [3H]DSTBULET as radioligand
Measurement: Ki = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.65, ALogP 0.14, HBA 7, HBD 6, PSA 185.87, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.61, ALogP 2.49, HBA 7, HBD 3, PSA 108.49, QED 0.34
Compound (SMILES): COC(=O)NC1(Cc2ccccc2)CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: CDEOBPMIUCBUHA-RRRZSMBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.56, ALogP 0.13, HBA 6, HBD 5, PSA 161.08, QED 0.29
Compound (SMILES): ON=C(NC1CCCCC1)NC1CCCCC1
InChIKey: JVYVFTIZPYYVRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 239.36, ALogP 2.58, HBA 2, HBD 3, PSA 56.65, QED 0.3
Compound (SMILES): N=C(Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F
InChIKey: GCDIAKOXXFRRPE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.26, ALogP 5.18, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)co2)CC1
InChIKey: XPNNGWDHSSEEOO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JYFKCAWQGRAERG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.39, ALogP 6.26, HBA 4, HBD 1, PSA 63.57, QED 0.36
Compound (SMILES): CN(C)c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc12
InChIKey: PYDXZGGEERSEEQ-LUWNPAHKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 510.66, ALogP 5.55, HBA 5, HBD 2, PSA 99.85, QED 0.27
Compound (SMILES): N=C(Nc1cccc(I)c1)Nc1cccc(I)c1
InChIKey: GWSPHFNZKHLAFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): C1CCC(NC(=NC2CC2)NC2CCCCC2)CC1
InChIKey: KUWREVCTKZZHED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to sigma receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 263.43, ALogP 3.35, HBA 1, HBD 2, PSA 36.42, QED 0.6
Compound (SMILES): N=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
InChIKey: ZRFIENOINCBMSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 311.39, ALogP 5.45, HBA 1, HBD 3, PSA 47.91, QED 0.34
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1/N=C(/N)Nc1cccc(O)c1
InChIKey: QYEYTDXVFLAODC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 286.29, ALogP 2.67, HBA 4, HBD 3, PSA 113.78, QED 0.35
Compound (SMILES): O=C1CCCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: ZJEHREFWDSGYHV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.58, ALogP 4.69, HBA 6, HBD 0, PSA 62.05, QED 0.51
Compound (SMILES): C=C1CC(Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: PIBKIDIBQULXPL-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 453.29, ALogP 3.36, HBA 5, HBD 1, PSA 81.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: DPJXIUXSMVOLCY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.81, ALogP 6.91, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Nc1nc2c(Cc3ccccn3)c[nH]c2c(=O)[nH]1
InChIKey: MQHSZSQKICPGTQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): Cc1cc(Br)ccc1NC(=N)Nc1ccc(Br)cc1C
InChIKey: YSFOTGFAHZYTEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.11, ALogP 5.29, HBA 1, HBD 3, PSA 47.91, QED 0.48
Compound (SMILES): CCCc1cccc(NC(=N)Nc2cccc(CCC)c2)c1
InChIKey: KTLUTBQGBABJDU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.43, ALogP 5.05, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=N)Nc2ccc(C(C)C)cc2)cc1
InChIKey: WIULPOAMZNPPJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.43, ALogP 5.39, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YUILXENPZRRLIE-BYIOAJERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 416.53, ALogP -0.27, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: XXJAESUNECCYKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 2.16, HBA 7, HBD 2, PSA 121.21, QED 0.39
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: UPVWXHAZXKGELN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.43, ALogP 2.45, HBA 6, HBD 1, PSA 100.98, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=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(C)=O
InChIKey: PHEDXBVPIONUQT-RGYGYFBISA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C beta
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1ccccc1N
InChIKey: FJESKHWZPXIAKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 240.31, ALogP 2.64, HBA 2, HBD 3, PSA 76.43, QED 0.43
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1c(C)cccc1C
InChIKey: BEZUZVQSJMUBRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to sigma receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 253.35, ALogP 3.67, HBA 1, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=N)Nc1c(C)cccc1C
InChIKey: GKFJJGGJSQMXIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to sigma receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 267.38, ALogP 4.38, HBA 1, HBD 3, PSA 47.91, QED 0.56
Compound (SMILES): CNCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: VAPQDNWAJYBPKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.33, ALogP 2.05, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(F)cc34)nc21
InChIKey: CTZQRKLSJGUVRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.42, ALogP 4.51, HBA 4, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21
InChIKey: JKEVDPUWXLGMPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 1, PSA 65.12, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ncccc34)nc21
InChIKey: NWYOKVNRAZZLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1
InChIKey: VCOYWENAIWGYDI-ZKMBTSHHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.53, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: JVYNJIVSCPVNKC-VARNZBKJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21
InChIKey: GNMFKYCBSKMWKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 3.22, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccncc34)nc21
InChIKey: BOCZNEJOYWHXFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)cc3)c2n1
InChIKey: UUGHFFUUNJFXJA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CC(C)c1ccc(Cc2c[nH]c3c(=O)[nH]c(N)nc23)cc1
InChIKey: YNFSXUMIKXWTHB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 282.35, ALogP 2.55, HBA 3, HBD 3, PSA 87.56, QED 0.69
Compound (SMILES): CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: ZVVWWWVWXXPEKK-RNAHPLFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.67, ALogP 2.92, HBA 4, HBD 4, PSA 120.32, QED 0.35
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: LWOQSODVGCORTJ-SYJJWHGVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 452.54, ALogP -1.5, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UXGIOYDDYMEKLJ-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to opioid receptor delta was determined in rat brain using [3H]DSTBULET as radioligand
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 541.65, ALogP 0.14, HBA 7, HBD 6, PSA 185.87, QED 0.16
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(OC)cc34)nc21
InChIKey: FAUYKFLHHWFNGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): CCCCNC(=N)NCCCC
InChIKey: HXEJAEDEMWCUTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 171.29, ALogP 1.7, HBA 1, HBD 3, PSA 47.91, QED 0.32
Compound (SMILES): Nc1nc2c(Cc3ccncc3)c[nH]c2c(=O)[nH]1
InChIKey: MABQSTXKBLIFAR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3O)c2n1
InChIKey: RQCPZIFPORZYES-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc2c(Cc3ccc(OCc4ccccc4)cc3)c[nH]c2c(=O)[nH]1
InChIKey: WCWMEVSHIYVRME-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 346.39, ALogP 3, HBA 4, HBD 3, PSA 96.79, QED 0.52
Compound (SMILES): Cc1ccccc1/N=C(\N)NC12CC3CC(CC(C3)C1)C2
InChIKey: ORZBZECEAOIBIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.42, ALogP 3.5, HBA 1, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: OMCCGYMNFCTGMB-FYYDJTTQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.64, ALogP 5.75, HBA 3, HBD 2, PSA 83.47, QED 0.24
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SDLQZKJKHCYBOV-CWORAHIDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 477.63, ALogP 4.98, HBA 3, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(O)c3)c2n1
InChIKey: KFEIVJHPUHYGLV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: PIIUKKBKYNGKMK-NBJLRHFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The compound was tested in vitro for inhibitory activity against Coagulation factor X
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor alpha in CV-1 cells
Measurement: EC50 = 2558 nM (pChEMBL 5.590000152587891)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: MDVFRJNZJFYFGJ-ZWVGCNFASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): Cn1c(-c2ccccc2)cc2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc21
InChIKey: GFWIOLKAFYRCEC-DHTPKFNGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.67, ALogP 5.74, HBA 4, HBD 2, PSA 88.4, QED 0.27
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: JVYNJIVSCPVNKC-XOLKXQGLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested in vitro for inhibitory activity against human trypsin
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): COc1ccc(CN=C=S)cc1
InChIKey: IMFQYAJJXFXVMM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 179.24, ALogP 2.3, HBA 3, HBD 0, PSA 21.59, QED 0.52
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C/c2ccccc2)s1
InChIKey: HOYYTWDVGXFXQS-ROHJVZRQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.67, ALogP 5.81, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(O)cc3)c2n1
InChIKey: PZTAPFWQMIZJNG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)c3ccccc3)c2n1
InChIKey: VEDWLJMIJINPSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.3, ALogP 1.85, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc(C)[n+]([O-])c(C)c2)c1
InChIKey: KUJZYYKZQLPZBE-PKWVSMGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.86, ALogP 7.32, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): COCc1cc(CCNC[C@@H](C)c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc23)ccn1
InChIKey: NTTUYAKUHPPEFP-IGYBLTPGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotropin Release Hormone receptor)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 606.86, ALogP 7.61, HBA 4, HBD 2, PSA 70.25, QED 0.17
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(O)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: YCCKHBLGJUKATM-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1O)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CZQAIUBHMIDFAY-QMMLZNLJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccsc3)c2n1
InChIKey: QDPMHXUWMPNTEQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): N=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: LRCORPJIFQHXPW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.06, ALogP 4.67, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (1 to 298 residues) (unknown origin) using 15 uM DifMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 25050 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.79, ALogP 8.9, HBA 4, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(O)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: NDPOIVUWKQUMRL-WTNAPCKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 2.93, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O)cc1[N+](=O)[O-]
InChIKey: YBMUSYVJMONKKJ-BJPJBYANSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.53, ALogP 3.5, HBA 6, HBD 2, PSA 135.84, QED 0.23
Compound (SMILES): Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIKey: CULKYGOMWFATON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 274.71, ALogP 2.08, HBA 3, HBD 3, PSA 87.56, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
InChIKey: UJAUASVSBLUQKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1F
InChIKey: ULFZFOCFNUNNOQ-ZODMCCGTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1ccccc1CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: OGYHNTDCEFBNGN-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 3.23, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1OC
InChIKey: RRMMAIAIQQHWEX-COPCDDAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 3.24, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(Cc2ccccc2)CCC314
InChIKey: DAPVKCQHHYNRTJ-DDFVDHOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma cells expressing the cloned Opioid receptor delta 1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.54, ALogP 4.36, HBA 4, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ZFDIOBJRTPBBNP-RCCMZIRISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.7, ALogP 4.47, HBA 6, HBD 2, PSA 122.55, QED 0.29
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: UHLFFBILDUMNAT-GFWUTJIGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.6, ALogP 5.7, HBA 4, HBD 2, PSA 96.61, QED 0.37
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)co2)CC1
InChIKey: OMSACAZYELQJHO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: QNGCLIBDFQODIR-RNAHPLFWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 3.35, HBA 5, HBD 3, PSA 117.52, QED 0.38
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CCCCC2)CCC314
InChIKey: BUCQPZTYYWJXTA-DDFVDHOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma cells expressing the cloned Opioid receptor delta 1
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.59, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(/N=N/c2ccccc2)cc1
InChIKey: SVGMDFMENGZGOK-XJPNONJMSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant for inhibition of alpha-chymotrypsin by the ambient light
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.48, ALogP 4.68, HBA 7, HBD 1, PSA 106.42, QED 0.29
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2c(c1)oc1ccccc12
InChIKey: BJDBOPKNOBHZEB-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.59, ALogP 5.48, HBA 4, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1CC(=O)CCCCC(=O)O)oc1ccccc12
InChIKey: AGEJSDATIXGYNN-VTKXYJJGSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 513.61, ALogP 4.89, HBA 6, HBD 2, PSA 122.91, QED 0.35
Compound (SMILES): c1cc(Cc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: PQCFEOVZOWBTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration that produces 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and TXB2 synthesis by PMN 5-lipoxygenase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 317.35, ALogP 2.92, HBA 5, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)no2)CC1
InChIKey: HUIUQPNWNWZOTQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.51, ALogP 2.91, HBA 6, HBD 0, PSA 62.05, QED 0.71
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIKey: ZXYKMMPSNMXKBO-WPKXVAIUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cc1
InChIKey: IDZYUZFABNTGOM-LLLFEMLOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.53, ALogP 4.68, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCC3=O)cs2)CC1
InChIKey: XERNBNISTSVJGK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki = 4251 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.58, ALogP 3.37, HBA 6, HBD 0, PSA 48.91, QED 0.7
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: MCFSZZMHXZSCHD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at recombinant human RAR-beta expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 447.48, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): COc1ccc2oc3ccc(S(=O)(=O)N[C@@H]4[C@@H]5CC[C@@H](C5)[C@H]4C/C=C\CCCC(=O)O)cc3c2c1
InChIKey: XKLYJZOEPVSDDA-VYJGWKFRSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): O=C1CCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1
InChIKey: YEVKDYPUKCQOFQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.55, ALogP 4.3, HBA 6, HBD 0, PSA 62.05, QED 0.54
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WSQCBOJFDSJLNS-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at recombinant human RAR-gamma expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 411.5, ALogP 6.06, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: XVEBKQZKIBCUGI-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.6, ALogP 5.22, HBA 3, HBD 3, PSA 99.26, QED 0.3
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]1C2
InChIKey: VCQQGSGCITTYRX-ZBHWKDLPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.53, ALogP 4.6, HBA 2, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GUZXRROFPXJDPK-JCCPNRRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of binding [3H]DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1467.79
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1Cl
InChIKey: OUVJTARGMQBOKG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: YNHNTIWPKSQSOZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in murine fibroblast cell line (LV2) membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.94, ALogP 6.05, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: OUEAEINSYRDRPI-XCXJXHAISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCCC3=O)co2)CC1
InChIKey: LNUAEDPBKADXTB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]-HEAT from human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 3.69, HBA 6, HBD 0, PSA 62.05, QED 0.67
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2sc3ccccc3c2c1
InChIKey: HPHBQFPCCPSDQK-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 483.66, ALogP 5.95, HBA 4, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UIBHSAZABGYEBL-MPQWVWBXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibitory concentration of compound against XIAP BIR3 protein
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1070.26
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CGCXTKPVWBLRRX-AGFHODQESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Dissociation constant for XIAP BIR3 protein using different binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 816.96, ALogP -3.46, HBA 11, HBD 11, PSA 362.64, QED 0.03