lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: BIWANTQRBZHDNP-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.35, ALogP 1.88, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: OHJASJJMGQDYNR-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.36, ALogP 1.8, HBA 7, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: XLGIJKUFLIGITI-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.8, ALogP 1.51, HBA 7, HBD 2, PSA 113.77, QED 0.62
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: SBWCMUMKNBMKNA-DDZXGWPLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.37, ALogP 0.44, HBA 8, HBD 3, PSA 139.79, QED 0.54
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(C)C
InChIKey: JPHLCGRVFUCWIH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.49, ALogP 3.32, HBA 9, HBD 3, PSA 131.96, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1
InChIKey: RFOXDJCJLFNLBY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.48, ALogP 1.59, HBA 10, HBD 3, PSA 156.87, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(=O)(=O)c3ccccc3)c2)n1
InChIKey: IOYMOANGBJUQON-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.55, ALogP 3.02, HBA 10, HBD 3, PSA 156.87, QED 0.38
Compound (SMILES): O=c1ccc(Br)c2n1C[C@H]1CNC[C@@H]2C1
InChIKey: QGUJDQNVLMZXLT-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: OHJASJJMGQDYNR-FHZAEYJHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.36, ALogP 1.8, HBA 7, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): COc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BGEXTJGOTZMOEE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.44, ALogP 2.21, HBA 10, HBD 3, PSA 141.19, QED 0.57
Compound (SMILES): COc1cncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)c1
InChIKey: GIJFIWCYFZUZAA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal poly-His tagged p110 alpha/ p85alpha expressed in Sf9 Baculovirus system after 20 mins by AlphaScreen assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.41, ALogP 2.2, HBA 9, HBD 3, PSA 131.96, QED 0.62
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha6/alpha3beta2beta3 nAChR transfected in CHO cells by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
InChIKey: LWJQJBOPDYTMKC-KLNDKWMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 516.59, ALogP 2.97, HBA 8, HBD 3, PSA 104.39, QED 0.45
Compound (SMILES): O=C(CC1C=CCC1)N1CC2CC(C1)N2
InChIKey: SCQZDZCGZMOONT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR low sensitivity isoform transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 206.29, ALogP 0.92, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nccnc2-c2cnc3[nH]ccc3n2)C1
InChIKey: CKMFTSBBYPXJFT-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.04936 nM (pChEMBL 10.3100004196167)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIKey: FWKBFPFKHVTISW-FCEXRKLGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.38, ALogP 1.17, HBA 7, HBD 2, PSA 113.77, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
InChIKey: HXNOCBIFNWVJLT-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) by high throughput fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.5, ALogP 2.86, HBA 10, HBD 0, PSA 114.55, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1cc2ccccc2cn1
InChIKey: BMLRTLPESFVXBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: VJMYWLHHQXMODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIKey: UVSLSTOAZHUYRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2cn1
InChIKey: OTTGJZVMJFEQJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4n3C)CC2)c1
InChIKey: KXFNVJFOSNKNAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.56, ALogP 3.52, HBA 5, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3c[nH]c4ccccc34)CC2)c1
InChIKey: FJYOWAGOWYSGRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIKey: DMVANBWXLUGNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.5, ALogP 4.52, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1
InChIKey: PECNNRFECBMDBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.48, ALogP 3.9, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: VAFZNMGNFLJSPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)n1
InChIKey: RIHMIJGXAWWJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.5, ALogP 3.47, HBA 5, HBD 1, PSA 61.61, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIKey: HLJCVRXGZMOFDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.48, ALogP 5.43, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIKey: UGQSROIUKTXJQO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.5, ALogP 5.82, HBA 5, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: KXBYACQQJJSRDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HFSFQKRLHNHWPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WKNLHPCRELAACV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.94, ALogP 4.42, HBA 5, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JRTBBYIREZFTKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.99, ALogP 5.26, HBA 4, HBD 2, PSA 79.03, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IWPVGRJQBHHROO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.02, ALogP 5.3, HBA 4, HBD 2, PSA 79.03, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: HLORWOKIAJHNMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 515.98, ALogP 4.11, HBA 7, HBD 2, PSA 139.99, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): O=Cc1ccc2occc2c1
InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 30 mins prior to substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 146.14, ALogP 2.25, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): N#Cc1ccc2occc2c1
InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate incubated for 30 mins prior to substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 143.14, ALogP 2.3, HBA 2, HBD 0, PSA 36.93, QED 0.57
Compound (SMILES): CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C
InChIKey: PMTLKNOARSHUJB-ZJSXRUAMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of GST-tagged Eg5 (unknown origin) assessed as inhibition of microtubule-stimulated ATPase activity incubated for 80 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 560.64, ALogP 4.79, HBA 6, HBD 3, PSA 92.35, QED 0.33
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(C)(=O)=O)c2)n1
InChIKey: RFOXDJCJLFNLBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 1.59, HBA 10, HBD 3, PSA 156.87, QED 0.56
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)(C)O)cnc2Nc2cncc(S(=O)(=O)c3ccccc3)c2)n1
InChIKey: IOYMOANGBJUQON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.55, ALogP 3.02, HBA 10, HBD 3, PSA 156.87, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1OC
InChIKey: BGEXTJGOTZMOEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.44, ALogP 2.21, HBA 10, HBD 3, PSA 141.19, QED 0.57
Compound (SMILES): O=C(NCc1ncc(Cl)cc1C(F)(F)F)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: XHHOMZJUDICMLT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: MBKIFLFRYIEMRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1C
InChIKey: VLHYFLPLTQFSPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.54, ALogP 4.38, HBA 4, HBD 1, PSA 48.72, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cc2ccccc2o1
InChIKey: CAWFRCMJYFIMLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)n1
InChIKey: VWNMUULEHNRJQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.53, ALogP 3.27, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1cc2ccccc2cn1
InChIKey: IKIWWXGJBAISGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 390.49, ALogP 2.36, HBA 6, HBD 1, PSA 74.25, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1
InChIKey: YPKNRVSBLNMPFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 4.12, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2)CC1)c1cc2ccccc2cn1
InChIKey: AJIGPZIDDACLTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1cc2ccccc2cn1
InChIKey: RKLDGOMILCFJDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.51, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIKey: PEJKTDOJOAMLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.51, ALogP 3.27, HBA 5, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1
InChIKey: QOYFIOFBKVQOQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: PAAUBDWPMHOPRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4ccccc4n3)CC2)c1
InChIKey: KAXPLEDCXIAJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1ccc2ccccc2n1
InChIKey: YDUOGPTWZPFZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.5, ALogP 2.96, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccccc2N1
InChIKey: CLTAQMJYOUARDB-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.55, ALogP 3.13, HBA 4, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCc4ccccc4N3)CC2)c1
InChIKey: GTISUCALIQQFFX-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 406.57, ALogP 3.44, HBA 4, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1
InChIKey: OURPZJJZFFKVJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.52, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: IQJMNZLVYKGIIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.48, ALogP 2.72, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)n1
InChIKey: JZXUXPRHDPKHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccc1
InChIKey: MXPOQDYZUGUMLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.53, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1ccccc1
InChIKey: UIIXJYGCNLZGHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.57, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: AYAGRFXLIOXRCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)c1
InChIKey: HIHVVYZXHODHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 368.48, ALogP 2.42, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CHWNCWDZWSQLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.47, ALogP 2.12, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1
InChIKey: CXYBQVQGXXMVAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.47, ALogP 1.82, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3cccc(C)n3)CC2)c1
InChIKey: KUPPIFHNMMBQBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.51, ALogP 2.73, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1cccnc1
InChIKey: OJEDMBNNWQTAKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 338.45, ALogP 2.41, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O
InChIKey: LWUHWHABBRUJHH-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=[N+]=[N-])C(N)=O
InChIKey: ODNNSKWWOYPWAO-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCN=[N+]=[N-])C(N)=O
InChIKey: XKDVAFONAIGHHA-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1052.26
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CN=[N+]=[N-])C(N)=O
InChIKey: GMRAYQVDTHJHDB-ZRBRQIMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1052.26
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: DIDFXWFVHNRNMN-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1048.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: XSZXAQQQODZNFG-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1052.26
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCN=[N+]=[N-])NC(=O)[C@H](CCCC)NC(C)=O)C(N)=O
InChIKey: IEQKKCKIIGHHAM-PMHRFVFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity at mouse MC1R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1052.26