lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1
InChIKey: LDQMGOJCUMEESA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: QOQMTYKSXCQWFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: BFIRIFRGFKIGFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCC2)c1
InChIKey: INFPAWWZLAODKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2cccc(Cl)c2)C1
InChIKey: QVTJBLMDJBZOAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2cccc(Cl)c2)CC1
InChIKey: YSGPRIFLIJFIDY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCC2)cc1
InChIKey: BNRCWTHOFLFDDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1
InChIKey: KCDBGISMCSMDRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2ccc(Cl)cc2)CC1
InChIKey: XPZSFEKMWDEMKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCCC2)cc1
InChIKey: RIFYNBIQUGNAIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(CC(N)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: FZUPRLOBRQXBKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.55, ALogP 2.24, HBA 9, HBD 3, PSA 133.51, QED 0.44
Compound (SMILES): C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-IZCSWSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCCC=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JISJLOKIFQHNNQ-IEVKOWOJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 164.82 nM (pChEMBL 6.78000020980835)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: SPQYFKZBWJXPTC-KYOGTECMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.46, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LNBZIEPFUNOHBK-FDFNWHSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 405.59, ALogP 4.82, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: DBVYDFNFUFJLMD-OILAERQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1
InChIKey: HSRRGOPJZKFMKY-ZCJYOONXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.62, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccccc1
InChIKey: MSWKQEUSFJHFAI-YNMFNDETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig isolated ileum assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 74860 nM (pChEMBL 4.130000114440918)
Descriptors: MW 406.57, ALogP 4.85, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccc(F)c(F)c1
InChIKey: UFEMXZMKVJURRG-QBGQUKIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.55, ALogP 5.13, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccccc1)c1ccccc1
InChIKey: PDBBHFKTVSXHEW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 336.48, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCc1ccccc1)c1ccccc1
InChIKey: ULYBJDQUZYCJLM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 4.53, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CNc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: WUGXJMXVHUVBQK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 231.22, ALogP 0.4, HBA 8, HBD 2, PSA 107.16, QED 0.66
Compound (SMILES): CC(C)Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: JVNIUHAVIAHYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 259.27, ALogP 1.18, HBA 8, HBD 2, PSA 107.16, QED 0.73
Compound (SMILES): Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: KTRATDJORYAFKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.34, ALogP 2.11, HBA 8, HBD 2, PSA 107.16, QED 0.76
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BCJLRYNWJFOABF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.32, ALogP 1.97, HBA 8, HBD 2, PSA 107.16, QED 0.59
Compound (SMILES): CNc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: ZATUCPRBMVYFLY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.34, ALogP 2.46, HBA 8, HBD 3, PSA 122.27, QED 0.52
Compound (SMILES): CC(C)Nc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UDOOWYNSRLPYAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.4, ALogP 3.24, HBA 8, HBD 3, PSA 122.27, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: PBXFOUQUQNIFAX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.46, ALogP 4.17, HBA 8, HBD 3, PSA 122.27, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: BKGGNZPNCWNCBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 426.44, ALogP 4.04, HBA 8, HBD 3, PSA 122.27, QED 0.37
Compound (SMILES): CNc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: HFNKEYSOOSBXSY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.33, ALogP 2.07, HBA 8, HBD 2, PSA 110.24, QED 0.59
Compound (SMILES): CC(C)Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: BUASTGDZJIEJAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.38, ALogP 2.85, HBA 8, HBD 2, PSA 110.24, QED 0.56
Compound (SMILES): O=C(Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: TVJWAQDNHMFKFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 403.45, ALogP 3.78, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: WCSVRVISKLMGQV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.43, ALogP 3.64, HBA 8, HBD 2, PSA 110.24, QED 0.44
Compound (SMILES): CNc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: UIJTUNGBZZGOBB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 349.35, ALogP 2, HBA 8, HBD 2, PSA 110.24, QED 0.57
Compound (SMILES): CC(C)Nc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: DDBNUUGAISIDIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.41, ALogP 2.78, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIKey: FLEMRKBTYOJIRL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.47, ALogP 3.71, HBA 8, HBD 2, PSA 110.24, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: XDBHEXCFNGFAMS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.45, ALogP 3.57, HBA 8, HBD 2, PSA 110.24, QED 0.41
Compound (SMILES): c1ccc(Oc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: BODOXDQXJDANSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.42, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: DIMJKIOOMFMVOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.4, ALogP 4.18, HBA 8, HBD 1, PSA 90.37, QED 0.47
Compound (SMILES): Fc1ccc(CNc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: OREYFLNDMNRUND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 4.32, HBA 8, HBD 1, PSA 90.37, QED 0.45
Compound (SMILES): CNc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: IGCQNEVNGQSBBH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 313.37, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.76
Compound (SMILES): CC(C)Nc1nc(NC2CCCCC2)n2nc(-c3ccco3)nc2n1
InChIKey: GWHGVYPWMAAHQK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.42, ALogP 3.34, HBA 8, HBD 2, PSA 93.17, QED 0.73
Compound (SMILES): c1coc(-c2nc3nc(NC4CCCCC4)nc(NC4CCCCC4)n3n2)c1
InChIKey: VJFXMMSUQDAMEU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.48, ALogP 4.27, HBA 8, HBD 2, PSA 93.17, QED 0.68
Compound (SMILES): c1ccc(CNc2nc(NC3CCCCC3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: CBMMILLJUHOOQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.46, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.51
Compound (SMILES): CNc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: NFFSPNMENJFRJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 321.34, ALogP 2.43, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JAHXLVSZGUHXNI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.4, ALogP 3.21, HBA 8, HBD 2, PSA 93.17, QED 0.55
Compound (SMILES): c1ccc(CNc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: VWEYZPFNBQUCID-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.44, ALogP 4, HBA 8, HBD 2, PSA 93.17, QED 0.43
Compound (SMILES): CNc1nc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: MXCUPECTZIYFES-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 339.33, ALogP 2.57, HBA 8, HBD 2, PSA 93.17, QED 0.58
Compound (SMILES): Fc1ccc(CNc2nc(NC3CCCCC3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: MFDDHVJCVCVPIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.45, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.49
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PKKYZWGIYWKCJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.43, ALogP 4.14, HBA 8, HBD 2, PSA 93.17, QED 0.41
Compound (SMILES): Fc1ccc(CNc2nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: AUVBDTQCKUVYRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 433.42, ALogP 4.28, HBA 8, HBD 2, PSA 93.17, QED 0.4
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-JKNDIDBPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive reversible inhibition of human placental microsome aromatase using varying levels of [1beta3H]-androstenedione as substrate measured after 5 mins in presence of NADPH by Dixon-plot analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VVDWEHROXAUWQZ-AEFDYNLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 60.95 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.52, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UZQLPUCVJYDRKC-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.55, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MLUYKSFWFXYPLT-WVSGMKLRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 19.19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.52, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CVZWLEKWQMZIPS-AYEIPMSGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 388.55, ALogP 5.72, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ORKDNWIQCNZPMX-UELGWYSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 63.68 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.58, ALogP 6.11, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BREBSGFQAQMNJM-MANLUGHYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 75.68 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.58, ALogP 6.02, HBA 4, HBD 0, PSA 77.28, QED 0.41
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: XYWXZLNTBBSVNH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine 2 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)CC1
InChIKey: NIACEGZKGSHPHM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine 2 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CO3)[C@@H]1CCC2=O
InChIKey: JJEROASYJCSDIU-WKSOIMLMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 314.43, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: YPIKUTNQCOTYDP-YRCJHFKKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.39
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIKey: NZYBIQJYXRPCLZ-AFDQWNBZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.6, ALogP 4.06, HBA 6, HBD 2, PSA 90.73, QED 0.41
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 using [KGSGSGRPRTSSFAEG] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: NHAMBLRUUJAFOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity by biomol green reagent based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ROSZQUGMKRPSMI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protein incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.47, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(F)c1
InChIKey: GWTXIMSKWFPTGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: CKAVJHQWDXVBDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.9, ALogP 4.01, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1F
InChIKey: VIOYOVMECMDXFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 407.85, ALogP 3.98, HBA 5, HBD 3, PSA 74.86, QED 0.6
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): OC(CC1c2ccccc2-n2cncc21)C1CCCCC1
InChIKey: MENMLCRHDMAGQE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Enzymatic TDO Assay: The IC50 values for each compound were determined by testing the activity of TDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 200 nM purified human TDO protein, 20 μM L-tryptophan, 20 mM ascorbate 0.1% DMSO. Differently from the IDO activity assay, no methylene blue is added to the assay. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 30 μM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 20 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no TDO inhibitor, or with no TDO enzyme were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: NHIJPUMRKSHLBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.59, ALogP 3.97, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: PHWAYSNJBMZAQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IUARTZMVOSJCJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DENZLVKUHPRTLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 420.58, ALogP 2.71, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccccc1
InChIKey: NQJVSNLXUDSRRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.61, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cccc(F)c1
InChIKey: OEMQARURTNJNIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: APKDIQSHDGVEMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: MKSFZMXFGKIKIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.61, ALogP 2.88, HBA 6, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIKey: BGYJOXOWJPLJPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.6, ALogP 4.52, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PGTJGPUZZYVGHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 468.59, ALogP 4.66, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: VDUFANHTAMLEII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.6, ALogP 3.25, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: LJQKDUGNSCMZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIKey: REUBVRUCQDAYAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JYYSDZNVELJCGG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protein incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.5, ALogP 3.09, HBA 6, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: KUEIHNZYDWMRGR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protein incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.51, ALogP 4.32, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as reduction in p62 protein incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): Nc1nc(CNC(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: LXRVEDZSEUTBTI-CEWLAPEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.55, ALogP 3.05, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: QGVXSCKXMINZKP-ISJGIBHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.58, ALogP 3.5, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1
InChIKey: XLZXWDOHDWIAJA-RBZQAINGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 448.56, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1
InChIKey: ZXBAVROPOWOIGN-ISJGIBHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 476.62, ALogP 4.03, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: CWBGLSKJFPRUNU-ICDZXHCJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IKr binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 470.64, ALogP 3.12, HBA 5, HBD 2, PSA 86.71, QED 0.65