lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: UMQKWZFOHPXVRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 614.28, ALogP 5.58, HBA 8, HBD 0, PSA 97.36, QED 0.19
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1
InChIKey: IHZUPFWCAHBWBI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.01, ALogP 6.61, HBA 2, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@@]2(C)C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: OQLYXAVKLPHPHZ-HVCZEULHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.51, ALogP 2.66, HBA 7, HBD 2, PSA 122.01, QED 0.39
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)CCc1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: PDLDCRKROORTJW-QSUQFICRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.61, ALogP 3.58, HBA 7, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CCC2=O
InChIKey: RIXFPTSTMBDFAF-JHMKZUJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 529.59, ALogP 3.66, HBA 7, HBD 2, PSA 122.01, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: ZJKCEVULTASPKD-XKOFYKQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.55, ALogP 3.05, HBA 7, HBD 2, PSA 122.01, QED 0.35
Compound (SMILES): Cc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: ATPKCBHYEIYBSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity of compound was determined against Thyroid hormone receptor alpha1
Measurement: Kd = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 326.44, ALogP 4.74, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): C#CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: AKLPNZLRHKLSJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 580.27, ALogP 6.04, HBA 6, HBD 0, PSA 71.06, QED 0.2
Compound (SMILES): COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1
InChIKey: KTXLKUASBPHAEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rC)-oligo)dG) as template
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.51, ALogP 3.8, HBA 10, HBD 0, PSA 144.94, QED 0.26
Compound (SMILES): N/C(=N/O)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)cc1
InChIKey: WTAXDIYSNJQMHX-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 0.6, HBA 6, HBD 3, PSA 145.4, QED 0.23
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCNCC1
InChIKey: KSEPRYWQZDMDAT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.3, ALogP 0.75, HBA 5, HBD 1, PSA 67.48, QED 0.8
Compound (SMILES): CNc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: WMLSIRSGFQXLMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.38, ALogP 4.87, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC=CC1)c1ccccc1
InChIKey: AHJJCDWRBWUNDK-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 389.33, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)cc1
InChIKey: FNMFSRSDQFHRQA-QGZVFWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.88, ALogP 3.46, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)NCC1CCCCC1
InChIKey: KDYOUUSXROQNAV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.37, ALogP 3.01, HBA 4, HBD 1, PSA 64.24, QED 0.93
Compound (SMILES): CC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: KHXXSTHNMREFPM-UHNVWZDZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): CC[C@H]1OC(N)=N[C@H]1C
InChIKey: PDSCDFTZWQFMTC-CRCLSJGQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21
InChIKey: SEVICIFJHBFRBO-OIADKPKDSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS overexpressed in baculovirus infected Sf21 cells assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(Br)cc2n2cncc12
InChIKey: IXGNTCKROIDMET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.67, ALogP 5.35, HBA 4, HBD 1, PSA 42.22, QED 0.5
Compound (SMILES): NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-SVRRBLITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-HTRCEHHLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UCQRXBZYKFZLPN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 634.44, ALogP 6.58, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: ANCRAJKTKYCZOD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 625.6, ALogP 5.29, HBA 6, HBD 1, PSA 74.35, QED 0.35
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QHHWMOKQVCJRPS-KRWDZBQOSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity of compound was determined against Thyroid hormone receptor alpha1
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 343.42, ALogP 3.88, HBA 4, HBD 3, PSA 92.78, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N)cc2n2cncc12
InChIKey: ODQLCLYPBQYRIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.79, ALogP 4.17, HBA 5, HBD 2, PSA 68.24, QED 0.54
Compound (SMILES): CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: XQRRYJUZESLMDP-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.33, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2)n(C)n1)C(C1CC1)C1CC1
InChIKey: ZPYKDGYZTASKLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.89, ALogP 4.54, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC=CC1
InChIKey: MACAGOCXWBPXTQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 236.27, ALogP 1.71, HBA 4, HBD 0, PSA 55.45, QED 0.7
Compound (SMILES): CCO/N=C(\c1ccc(F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: RKBTUANFFZVZKX-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.63, ALogP 4.22, HBA 5, HBD 0, PSA 72.08, QED 0.26
Compound (SMILES): C=CCN(C)C[C@H](c1ccccc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BJJKSMKQNRKQQY-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 391.34, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COC(=O)CCC/C=C(/c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: WNKWNLLPIAKZAB-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase activity
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.51, ALogP 4.58, HBA 7, HBD 0, PSA 80.29, QED 0.39
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)C1CCCCC1
InChIKey: MMDRSNFCQKSEBA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 280.37, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(C(=O)n2oc(=O)c(C(C)C)c2C)CC1
InChIKey: POIJXCRUOGNAHC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.38, ALogP 2.12, HBA 6, HBD 0, PSA 81.75, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)CC1
InChIKey: NRDCIVABDKXKAM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 268.31, ALogP 1.3, HBA 5, HBD 1, PSA 75.68, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(=O)CC1
InChIKey: YQGSMIHIFOUGQP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 72.52, QED 0.77
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3N)CC2)CC1
InChIKey: SIGNOFGQWWUQJS-QCWLDUFUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 527.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): COc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: BCDKQQVLNARLAI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.37, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): COc1ccccc1C(CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: KXDVBXVBZDIFHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 421.37, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC1CCCCC1
InChIKey: WSQKKWVOOOLTHJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 416.05, ALogP 6.99, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(C#N)cc2n2cncc12
InChIKey: NLWQEFDCZXNPDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.78, ALogP 4.46, HBA 5, HBD 1, PSA 66.01, QED 0.59
Compound (SMILES): CCCN(c1nc(-c2cc(F)c(Cl)cc2Cl)n(C)n1)C(C1CC1)C1CC1
InChIKey: RVGOPRUCPBQTLJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.33, ALogP 5.33, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C1CC1)C1CC1
InChIKey: PSQXEYSWQHCNDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.92, ALogP 4.55, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2C)n(C)n1)C(C1CC1)C1CC1
InChIKey: RYPNODGVDDLVMX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.92, ALogP 4.85, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at RXRgamma (unknown origin)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCO/N=C(\c1ccc(Cl)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: DLDMOIDCLHDMPT-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 513.08, ALogP 4.74, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): CCO/N=C(\c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: XUKFFCVBZPYDCD-KDJFERLWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.73, ALogP 3.49, HBA 7, HBD 0, PSA 106.22, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCCCc2ccccc2)cc1
InChIKey: HSVNNPJEZQWEKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.44, ALogP 3.66, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): CCO/N=C(\c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: MTHXVPHSKKLNEE-MHTZHOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 562.63, ALogP 4.98, HBA 6, HBD 0, PSA 81.31, QED 0.21
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1
InChIKey: RCLSTPIEXORMJO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.35, ALogP 2.97, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QYRWRPGOXJDFSP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.42, ALogP 3.44, HBA 5, HBD 0, PSA 72.52, QED 0.79
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3O)CC2)CC1
InChIKey: JLFLNZCJUVHUGI-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.49, ALogP 5.22, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1
InChIKey: FXXODVQDKRTWKN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.9, ALogP 7.92, HBA 2, HBD 0, PSA 3.24, QED 0.33
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CC1
InChIKey: KHXJCLMSOWKPMR-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.93, ALogP 5.44, HBA 5, HBD 1, PSA 71.16, QED 0.31
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1
InChIKey: DMRFUCYLTMVYCS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 444.45, ALogP 7.26, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RSRKUMMFMMRVHW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 601.53, ALogP 5.55, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): Cc1c(CN(C)c2cc3ccccc3[nH]2)c(=O)on1C(=O)N1CCCCC1
InChIKey: UXIUBZDUPGNQBW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.44, ALogP 3.32, HBA 5, HBD 1, PSA 74.48, QED 0.77
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: JLTOIASKHIIHGN-IBGZPJMESA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity of compound was determined against Thyroid hormone receptor alpha1
Measurement: Kd = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.45, ALogP 3.68, HBA 3, HBD 3, PSA 83.55, QED 0.75
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: OVTCIUMSNPONAS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity of compound was determined against Thyroid hormone receptor alpha1
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 330.38, ALogP 4.39, HBA 4, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCc2ccccc21
InChIKey: PANJZDWZVPHSFL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.36, ALogP 3.29, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Nc1cc2c(cc1Cl)nc(O)c1nc(C(=O)O)nn12
InChIKey: VEMBRSBGMJUWLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.64, ALogP 0.92, HBA 7, HBD 3, PSA 126.63, QED 0.57
Compound (SMILES): C=CCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: AOWVWMIRQMKTRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 582.28, ALogP 6.59, HBA 6, HBD 0, PSA 71.06, QED 0.18
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)cc1
InChIKey: YFVOLUIACKGBQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.45, ALogP 7.26, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: XKNWWXYUMFBFGI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.11, ALogP 7.91, HBA 2, HBD 0, PSA 3.24, QED 0.34
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LSYBYGJFFLWZJR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 516.13, ALogP 8.19, HBA 3, HBD 0, PSA 12.47, QED 0.21
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIKey: RZBIETXDVPBASJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 642.34, ALogP 6.36, HBA 8, HBD 0, PSA 97.36, QED 0.16
Compound (SMILES): CCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIKey: FIFZLIOBOZCOSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 512.6, ALogP 5.45, HBA 8, HBD 0, PSA 97.36, QED 0.21
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Br)cc1
InChIKey: GQMRLLQNWQUYAQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.9, ALogP 7.37, HBA 2, HBD 0, PSA 3.24, QED 0.33
Compound (SMILES): CCCOC(=O)CCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: PARRWQGFDQJPIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 642.34, ALogP 6.36, HBA 8, HBD 0, PSA 97.36, QED 0.15
Compound (SMILES): COc1cccc2nc(Nc3c(C)cccc3Cl)c3cncn3c12
InChIKey: NWSYOBUIPKAVEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: UFCMYJRMNDFUEW-YQZVXKFSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 527.58, ALogP 3.35, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/OCc3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIKey: HUNRBJJETGRXCS-WIKZRCHHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 602.62, ALogP 7.39, HBA 4, HBD 0, PSA 45.14, QED 0.21
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: OIFWWNKFALFTTK-WJLVKOQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.54, ALogP 2.96, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(C#N)c1
InChIKey: LNWPIQUISKLPLO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.35, ALogP 4.7, HBA 3, HBD 0, PSA 47.34, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: FCEBQYDCYXPCAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: LORGRNMIKLJAPQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 286.33, ALogP 2.87, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)NC(C)(C)C
InChIKey: NXSRFPFYJDVTQN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 240.3, ALogP 2.23, HBA 4, HBD 1, PSA 64.24, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc2nc(Nc3c(Cl)cccc3Cl)c3cncn3c2c1
InChIKey: ANRZFCUWSFUDGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.19, ALogP 4.84, HBA 6, HBD 1, PSA 85.36, QED 0.41
Compound (SMILES): COc1cccc2c1CC(NC/C=C/I)CC2
InChIKey: PMBWSHHCYSHLHP-FPYGCLRLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.21, ALogP 3.09, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Oc1cccc2c1CC(NC/C=C/I)CC2
InChIKey: NHBFGXFJCDEYSL-FARCUNLSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 329.18, ALogP 2.79, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(O)cc1
InChIKey: RHCHSSDSMMMVSJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): COc1ccc(C(CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LISIIQJRTQSYKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.37, ALogP 4.84, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: ZYNOWIYBJHDAJQ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 526.69, ALogP 6.85, HBA 7, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCC#N
InChIKey: ZXWGZOBPOZUQAS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 1.69, HBA 5, HBD 0, PSA 79.24, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: PAHVPEPWQTXJBD-CWTKIQHKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 689.69, ALogP 5.27, HBA 5, HBD 3, PSA 114.77, QED 0.23
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(O)c(O)cc2n2cncc12
InChIKey: UOGKOQVJFMUHCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.77, ALogP 4, HBA 6, HBD 3, PSA 82.68, QED 0.48
Compound (SMILES): CCCOC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: MJPZRXFCDUEOHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 553.44, ALogP 6.14, HBA 8, HBD 0, PSA 97.36, QED 0.18
Compound (SMILES): CC(C)C(=O)O
InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B2GV46
Assay: Agonist activity at rat GPR41 expressed in Saccharomyces cerevisiae MMY22 co-expressing chimeric Gpa1/Galpha0 by induction of FUSl-lacZ and FUS1-HIS3 reporter gene induction based pheromone response pathway coupled assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 88.11, ALogP 0.73, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1ccc(CN(C)C(=O)n2oc(=O)c(C(C)C)c2C)cc1
InChIKey: HWQDSUMYRLFRNU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.37, ALogP 3.28, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CC3CCN(C4CCN(C(=O)c5ccc(F)c6ccccc56)CC4)CC3)cc2)cc1
InChIKey: XVOCHVRQMXWEQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 600.76, ALogP 6.38, HBA 5, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccco1
InChIKey: PJNVXONJCBQJKD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 278.31, ALogP 2.57, HBA 5, HBD 0, PSA 68.59, QED 0.86
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: NOGCECXKCJDXDN-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 650.65, ALogP 4.79, HBA 5, HBD 2, PSA 98.98, QED 0.37
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NMRYGYICRBFAPL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.41, ALogP 4.74, HBA 4, HBD 0, PSA 55.45, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccc(C(C)(C)C)cc2)CC1
InChIKey: HRIDENLUHYQDNF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.52, ALogP 5.02, HBA 4, HBD 0, PSA 55.45, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(O)c1
InChIKey: NJUPSHUZOVASNE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 407.34, ALogP 4.54, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: UCANOSVRVFBCJE-GKPLWNPISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.53, ALogP 5.61, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCc1ccccc1
InChIKey: BVFZHOCJRHPZQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 302.37, ALogP 3.02, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc3c(cc2n2cncc12)OCCO3
InChIKey: MQSBHHCEUPLSPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.81, ALogP 4.36, HBA 6, HBD 1, PSA 60.68, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc3c(cc2n2cncc12)OCO3
InChIKey: WCSWECFLPWAPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.78, ALogP 4.32, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): NC[C@@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-POYBYMJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-POYBYMJQSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccs1
InChIKey: SDWXGFHYHUHBFP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.38, ALogP 3.03, HBA 5, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: JOJXGDIGJKCTPG-RNWHYHCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 473.49, ALogP 2.27, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity was tested against dopamine receptor D3 in the absence of NaCl
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)Nc1ccccc1
InChIKey: YUAMRUGGYORQMM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 2.95, HBA 4, HBD 1, PSA 64.24, QED 0.9
Compound (SMILES): Cc1ccc(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)cc1
InChIKey: XCBVKXKTPQDRPF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 342.44, ALogP 4.03, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@@H]1CCC
InChIKey: LRHNWJTUXJXJRP-JGVFFNPUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): CCCCC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: BUDMJYOFRMUMSR-SFYZADRCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.65
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: PKWLPWWYKVMMNO-RITPCOANSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CC[C@@H]1N=C(N)O[C@@H]1CC
InChIKey: KYKDCIRQVPPSOP-NTSWFWBYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Nc1nc2cccc([N+](=O)[O-])c2n2cncc12
InChIKey: WZXOJGDWGFMVGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.35, ALogP 4.15, HBA 6, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-JLMCIHFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88