lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)/C=C(\O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GNIIAOHMUHXBNK-TTZCQQDLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 250.29, ALogP 2.3, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Cc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: XZOUBDJFTSNITF-TWGQIWQCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.2, ALogP 1.55, HBA 3, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NC(=O)C(=O)O)c1
InChIKey: GMOXZHVHMPMENZ-YVMONPNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.2, ALogP 0.26, HBA 5, HBD 4, PSA 141, QED 0.35
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
InChIKey: ZSQVHYRZWGNONN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.43, ALogP 4.6, HBA 7, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1
InChIKey: ANKIJLVYTUKGJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 528.06, ALogP 5.9, HBA 8, HBD 1, PSA 84.9, QED 0.26
Compound (SMILES): CC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2
InChIKey: SVCPILBFQWTZFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 390.44, ALogP 5.19, HBA 5, HBD 1, PSA 76.74, QED 0.49
Compound (SMILES): CC1CN(C2CC(N=[N+]=[N-])[C@@H](CO)C2)C(=O)NC1=O
InChIKey: VHNZHXYJJWWOKI-LDIRUYLGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 267.29, ALogP 0.62, HBA 4, HBD 2, PSA 118.4, QED 0.44
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIKey: IFKMNQOVWBQOFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 466.88, ALogP 5.25, HBA 7, HBD 1, PSA 81.66, QED 0.35
Compound (SMILES): CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: UNIOGIZCWAGOKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 524.03, ALogP 4.27, HBA 10, HBD 1, PSA 111.2, QED 0.3
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])s3)ccc2o1
InChIKey: FMVGVBQNUFKJOR-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 386.48, ALogP 4.44, HBA 7, HBD 1, PSA 84.44, QED 0.48
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1
InChIKey: QLPNTZLPNDVFJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.42, ALogP 3.99, HBA 8, HBD 1, PSA 94.55, QED 0.41
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1
InChIKey: UFYKEIQZMJXXNM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 385.47, ALogP 4.21, HBA 6, HBD 1, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIKey: GVMGFZJINUTVNQ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: YLXNTLDPYUBMAM-CVKRWLMKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 851.85, ALogP -0.39, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZDBGTVPEGVGMTA-RWTXRERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 755.76, ALogP -1.83, HBA 10, HBD 8, PSA 301.09, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IIKLKWBSZXNMHK-MVVFZFESSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 741.74, ALogP -2.17, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C(=O)C(F)(F)F)cc3)ccc2o1
InChIKey: OWXQFZDEEHZHGI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 430.47, ALogP 5.82, HBA 4, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NDVCYJLLQHLVDM-XUKVUVNYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 755.76, ALogP -1.78, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GZXWWGNMEYCJPL-ZBHWQNPASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 757.74, ALogP -3.2, HBA 11, HBD 10, PSA 330.11, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UQQQVGZCKOVSIT-LVSCSGSUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 753.75, ALogP -2.32, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LYYXZORTPCESSH-INJMXHEASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 727.71, ALogP -2.56, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CGHPCERFDHRGHB-RWTXRERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 755.76, ALogP -1.78, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1
InChIKey: CYWXKYZOADUMHT-PKHOQOIBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 755.76, ALogP -1.92, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC1
InChIKey: UYEQWWKUMMRUAK-SJYYQWPBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 755.76, ALogP -1.92, HBA 10, HBD 9, PSA 309.88, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC1
InChIKey: LBUPIRMTWIHQTD-PZIWFPJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 770.78, ALogP -3.02, HBA 11, HBD 9, PSA 313.12, QED 0.06
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cncnc3)ccc2o1
InChIKey: UURUUFRIJBZCTM-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): O=C(O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: PFCOFKBCTGBATD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 495.97, ALogP 3.79, HBA 9, HBD 2, PSA 122.2, QED 0.36
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
InChIKey: VVIXJWUFBQIKGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 467.87, ALogP 4.65, HBA 8, HBD 1, PSA 94.55, QED 0.37
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: KIDMMWCQWSLXGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.4, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CNCCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: CJVNIBWRWXJTAF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cccc(C#N)c3)ccc2o1
InChIKey: JYILQCIUBRLUII-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.47, ALogP 4.94, HBA 4, HBD 1, PSA 52.2, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CCCCC1
InChIKey: GGYZCXCLZIKSCN-YIZUWEOQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 769.79, ALogP -1.34, HBA 10, HBD 10, PSA 318.67, QED 0.07
Compound (SMILES): CNC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CVWQIQZCMFFIBZ-RWTXRERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 755.76, ALogP -1.91, HBA 10, HBD 9, PSA 295.89, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WXLHUDQALNYCLD-KXJTVXFKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 769.79, ALogP -1.57, HBA 10, HBD 8, PSA 287.1, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CZLOZQQIVXXEMF-ZIXNEWLNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 760.8, ALogP -1.67, HBA 10, HBD 8, PSA 289.85, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BMDZZGVRIDHRNS-YUDYGECGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 776.8, ALogP -2, HBA 11, HBD 8, PSA 300.93, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCC(N)=O
InChIKey: IXZYODXDAWPHOL-FKBYEOEOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 597.61, ALogP 0.11, HBA 7, HBD 6, PSA 217.46, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCCCC(N)=O
InChIKey: LBLQNUCIXGPSJM-HJOGWXRNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 625.66, ALogP 0.89, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(N)=O)c1
InChIKey: NIYHWGHEFQDCBV-SDHOMARFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 631.62, ALogP 1.46, HBA 7, HBD 6, PSA 217.46, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC1CCCC(C(N)=O)C1
InChIKey: IUHPBSSLJRLQRZ-QWIQMNQVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 637.67, ALogP 0.89, HBA 7, HBD 6, PSA 217.46, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC(C(N)=O)CC1
InChIKey: YDOORJVHESLEIT-HJOGWXRNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 623.64, ALogP 0.45, HBA 7, HBD 5, PSA 208.67, QED 0.2
Compound (SMILES): OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: ZKPKJBOKOMILAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 481.99, ALogP 3.7, HBA 9, HBD 2, PSA 105.13, QED 0.37
Compound (SMILES): Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIKey: MPSGQHXXALMTIC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 481.89, ALogP 4.96, HBA 8, HBD 1, PSA 94.55, QED 0.35
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(F)c2)C1=O
InChIKey: FQUMMDVLHAIHNA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.39, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2cccc(Cl)c2)C1=O
InChIKey: SVXFDINGBNILGI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.84, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(Cl)nn3)ccc2o1
InChIKey: SFPZZAHVVRDDMP-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 370.88, ALogP 4.52, HBA 5, HBD 1, PSA 54.19, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCCC(C(N)=O)C1
InChIKey: GGIYRRCDLOZJMY-HQOSDTAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 623.64, ALogP 0.45, HBA 7, HBD 5, PSA 208.67, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCN(CC(N)=O)CC1
InChIKey: OWFVNTQBRKJGJQ-HJOGWXRNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 638.66, ALogP -0.64, HBA 8, HBD 5, PSA 211.91, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC(CC(N)=O)C1
InChIKey: OWRQXJNQLXXRDN-HQOSDTAYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 623.64, ALogP 0.45, HBA 7, HBD 5, PSA 208.67, QED 0.19
Compound (SMILES): CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: WSKURUMBWYJVSI-MLCQCVOFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 654.66, ALogP -0.78, HBA 8, HBD 7, PSA 246.56, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: NFPGIPGWWWWVDI-DZUOILHNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 730.76, ALogP 0.79, HBA 8, HBD 7, PSA 246.56, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: NIIYTMJMVQDCAJ-NELKFLMZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 744.78, ALogP 1.35, HBA 8, HBD 7, PSA 246.56, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NIIYTMJMVQDCAJ-OAVBJPFCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 744.78, ALogP 1.35, HBA 8, HBD 7, PSA 246.56, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: GNYZDNUHIGTHFE-CMOCDZPBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 641.62, ALogP -0.44, HBA 8, HBD 7, PSA 254.76, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)C
InChIKey: YLOZHPWOAMIQAU-ZJZGAYNASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 668.69, ALogP -0.43, HBA 8, HBD 6, PSA 237.77, QED 0.12
Compound (SMILES): CCN(CC)C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: HBRFYNFJBHCYMR-CQJMVLFOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 696.74, ALogP 0.35, HBA 8, HBD 6, PSA 237.77, QED 0.12
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3nccnc3C#N)ccc2o1
InChIKey: UDAROGLPLYMLGV-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 361.45, ALogP 3.73, HBA 6, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCC1
InChIKey: AJUALDUJNAANNP-CQJMVLFOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 694.72, ALogP 0.1, HBA 8, HBD 6, PSA 237.77, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCCCC1
InChIKey: ZPDPKZIXXNFYED-FWEHEUNISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 708.75, ALogP 0.49, HBA 8, HBD 6, PSA 237.77, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O
InChIKey: YKFRYZGXFYFRRB-RWTXRERTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 755.76, ALogP -1.83, HBA 10, HBD 8, PSA 301.09, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: PMOPEUBCXAQQOA-YCQMHQQFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 832.89, ALogP 2.26, HBA 8, HBD 7, PSA 246.56, QED 0.08
Compound (SMILES): FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: RSJYFASOCLFHRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 501.97, ALogP 4.97, HBA 8, HBD 1, PSA 84.9, QED 0.35
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIKey: PIAZOALCQHNNTA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 414.84, ALogP 5.37, HBA 5, HBD 1, PSA 63.84, QED 0.46
Compound (SMILES): CNCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: VROMWSWPRNOJJN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(C)c1
InChIKey: RGUYCALMJCWDEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC2Sc4ncnc(N)c4C32)c1
InChIKey: JEYRDAZJCFJWJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.51, ALogP 4.56, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
InChIKey: GFXFOCFFDUYUAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 519.96, ALogP 5.27, HBA 8, HBD 1, PSA 84.9, QED 0.34
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3cccc(Cl)c3)nc12
InChIKey: DCIWCRNLCDDMQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.82, ALogP 4.3, HBA 5, HBD 1, PSA 77.89, QED 0.37
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: SSKVWZRSAZVBCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: BRGHVDKITCZGNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): CCc1cnc(NCc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1
InChIKey: MTTLBWDCTWVYKK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 364.49, ALogP 4.42, HBA 5, HBD 1, PSA 54.19, QED 0.67
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: YRSRRAAXPPLRKW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 4.19, HBA 7, HBD 2, PSA 80.8, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccc3[N+](=O)[O-])ccc2o1
InChIKey: JGEZUVQRDLSMME-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 380.45, ALogP 4.37, HBA 6, HBD 1, PSA 84.44, QED 0.48
Compound (SMILES): CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: RRDYFNCNBSDAMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.48, ALogP 6.17, HBA 5, HBD 3, PSA 92.93, QED 0.34
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3cnccn3)ccc2o1
InChIKey: JFYPHMTWSNCWID-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cccc(Cl)c3)nc12)C1CCCCN1
InChIKey: FQFUSWODGXTQQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 406.86, ALogP 4.66, HBA 5, HBD 2, PSA 62.98, QED 0.62
Compound (SMILES): CCCCNc1cc(C)nc2nc(Nc3cc(Cl)ccc3C)nn12
InChIKey: ZTYBIJUAAWLJNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.85, ALogP 4.35, HBA 6, HBD 2, PSA 67.14, QED 0.65
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIKey: ZCMMWOVFLLUFDU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.84, ALogP 4.61, HBA 5, HBD 1, PSA 77.89, QED 0.36
Compound (SMILES): Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCCC2CCCCN2)n1
InChIKey: DKOQLRVNWZHTGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 384.91, ALogP 4.72, HBA 5, HBD 2, PSA 62.98, QED 0.64
Compound (SMILES): Cc1c(Cc2ccncc2)n(CCNS(=O)(=O)c2ccc(F)cc2)c2ccc(CCC(=O)O)cc12
InChIKey: JCLXUAVSHWSPGO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory concentration against thromboxane A2 synthase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.58, ALogP 4.07, HBA 5, HBD 2, PSA 101.29, QED 0.35
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WALBWDUVJYSLBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.88, ALogP 5.24, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: VYJOAYZRCNHDNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.47, ALogP 3.58, HBA 8, HBD 2, PSA 93.69, QED 0.45
Compound (SMILES): FC(F)(CNc1cccc2oc(Nc3cccc(Cl)c3)nc12)c1ccccn1
InChIKey: UJCQELQFYCZTIW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.82, ALogP 5.82, HBA 5, HBD 2, PSA 62.98, QED 0.43
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3N3CN=CN3)nc12
InChIKey: QGNIEHVRQPFGKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 451.44, ALogP 2.96, HBA 8, HBD 2, PSA 105.52, QED 0.33
Compound (SMILES): Cc1cc2oc(Cc3ccccc3-n3cncn3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1
InChIKey: SEULIANDYJKOAE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.45, ALogP 3.54, HBA 8, HBD 1, PSA 108.6, QED 0.29
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)C2=Nc3ccccc3Sc3ccccc32)cc1)C(=O)O
InChIKey: MEXSIUKPEDTXMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 476.6, ALogP 5.27, HBA 6, HBD 1, PSA 71.36, QED 0.45
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: SRGRDIADLLPPQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.36, ALogP 4.38, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: GKEWZBRIASMMCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 338.36, ALogP 4.1, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
InChIKey: AWDJYEYUDBHRRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.46, ALogP 2.98, HBA 9, HBD 2, PSA 106.58, QED 0.45
Compound (SMILES): FC(F)(CNc1cccc2oc(NCc3cccc(Cl)c3)nc12)c1ccccn1
InChIKey: VFKUMQKRGBCEKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.84, ALogP 5.69, HBA 5, HBD 2, PSA 62.98, QED 0.41
Compound (SMILES): [O-][n+]1ccccc1C(F)(F)CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
InChIKey: FUBQFHITWDEUOJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.41, ALogP 2.63, HBA 9, HBD 1, PSA 121.49, QED 0.3
Compound (SMILES): Cc1cc(NCCc2ccccc2)n2nc(Nc3cc(Cl)ccc3C)nc2n1
InChIKey: NHRHUJASDVKCES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.89, ALogP 4.79, HBA 6, HBD 2, PSA 67.14, QED 0.49
Compound (SMILES): CC(Cc1ccccc1)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: ZXONOFTUKAERMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 290.75, ALogP 3.8, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC(C)=CCc1c(O)c(C(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIKey: HFESPLMGUIFVMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 392.45, ALogP 5.22, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): CC(C)=CCc1c(O)c(C(=O)C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: IWUNXYBEJCJQHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.45, ALogP 5.22, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
InChIKey: KEWCBOBJEQHYIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 473.92, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.41
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1
InChIKey: ZDKOJCSVGWNASN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.83, ALogP 5.67, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): C/C=C/OC(=O)CC1=CCCCCC1=O
InChIKey: XOLKQCNAJATFBV-KRXBUXKQSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibitory concentration against GSTP1-1 over-expressed in MCF7wt cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 208.26, ALogP 2.52, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: WGDIKDUTUBOTFY-LTLCPEALSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 910, ALogP -0.19, HBA 11, HBD 11, PSA 350.64, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: CMAVZZBTDLNPCF-JWWLOPLXSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1009.13
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: KONOAYSEVHPZMY-XYPUQJIVSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 895.97, ALogP 0.13, HBA 11, HBD 11, PSA 350.64, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: RTLACNATCIDGRQ-ZYWZKTPASA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 995.11, ALogP 0.27, HBA 12, HBD 12, PSA 379.74, QED 0.02
Compound (SMILES): c1ccc(-n2cnnn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: NEEBGCAKJPDPFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 404.48, ALogP 2.73, HBA 9, HBD 2, PSA 106.58, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccn3)ccc2o1
InChIKey: DPPGXMCFGNQFLA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 336.44, ALogP 3.86, HBA 5, HBD 1, PSA 54.19, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccccc3[N+](=O)[O-])ccc2o1
InChIKey: PDXIFJXPEJAFEK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 379.46, ALogP 4.98, HBA 5, HBD 1, PSA 71.55, QED 0.46
Compound (SMILES): COc1c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c12
InChIKey: NIVXDXNXQGFSQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.51, ALogP 5.91, HBA 5, HBD 1, PSA 76.74, QED 0.29