lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2ccc(F)cc2F)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: KPMFEKYGXVPLAB-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.45, ALogP 5.16, HBA 5, HBD 1, PSA 56.52, QED 0.38
Compound (SMILES): Cc1c(COc2ccc(F)cc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: OCLYYUXFNPJLSE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.46, ALogP 5.02, HBA 5, HBD 1, PSA 56.52, QED 0.4
Compound (SMILES): Cc1c(COc2ccc(Cl)cc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: WCUBFNYFOROWGC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.91, ALogP 5.54, HBA 5, HBD 1, PSA 56.52, QED 0.36
Compound (SMILES): Cc1c(COc2ccc(C#N)cc2)oc2cccc(OCCNCc3cccnc3)c12
InChIKey: UKSBNOOMWVYFOQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.48, ALogP 4.76, HBA 6, HBD 1, PSA 80.31, QED 0.4
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(F)ccc1F
InChIKey: PSAYOKXQFRZVAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type Human immunodeficiency virus 1 reverse transcriptase after 30 min by fluorescence microplate reader analysis
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 331.27, ALogP 2.42, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2OC(=O)C(O)=C2Br)cc1
InChIKey: ABGOQIOEUGAQMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.25, ALogP 4.31, HBA 6, HBD 1, PSA 73.58, QED 0.63
Compound (SMILES): O=C1OC(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C(Br)=C1O
InChIKey: QENDVUIVHWBMIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.12, ALogP 5.06, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1Cl
InChIKey: AGOYWODTYODLQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.73, ALogP 3.1, HBA 5, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): O=C1OC(c2ccccc2)C(I)=C1O
InChIKey: LUANBABFMMSKFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.07, ALogP 2.49, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)C(I)=C1O
InChIKey: ASWVUBIYGLKWET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.51, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1I
InChIKey: LGUVWCYYKPCYEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.18, ALogP 3.29, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): O=C(COC1=C(Br)C(c2ccccc2)OC1=O)NCc1ccccc1
InChIKey: BWXQNUWCXQDYRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(Cl)=C/c1ccc(Cl)cc1
InChIKey: VWELMHXLCFMUOP-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.17, ALogP 4.31, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1
InChIKey: RFINOCWTUMSGRQ-BENRWUELSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccc(Cl)cc1
InChIKey: UCBQZYDPQGBLQV-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.63, ALogP 4.51, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C(\I)c1nc2ccccc2[nH]c1=O
InChIKey: DZARPTOTPPDCGP-ATVHPVEESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.3, ALogP 4.66, HBA 4, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): O=C(O)/C(Br)=C/c1ccc(Cl)cc1
InChIKey: DDYJDDDXFYJNDR-YVMONPNESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.5, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C(\Br)C(=O)O
InChIKey: SVMJNGRJHKTKHA-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.17, ALogP 3.31, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): O=C(O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: MMFCBZHUFRJIDR-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.11, ALogP 5.12, HBA 3, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FQCZPVVYSKVTSQ-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 3.21, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)C(=O)O)cc1
InChIKey: QFLUBNKJEUXJPI-FMIVXFBMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.21, HBA 5, HBD 1, PSA 81.42, QED 0.55
Compound (SMILES): O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: OWNDCLQUQXLRLL-DHZHZOJOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.23, ALogP 3.97, HBA 4, HBD 1, PSA 72.19, QED 0.52
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3cnc(O)nc3)nc2n1CC1CCCCC1
InChIKey: ZDADDBJGHVJHSJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.54, ALogP 3.37, HBA 9, HBD 2, PSA 115.05, QED 0.59
Compound (SMILES): O=c1c(NCCN2CCOCC2)nc2ccc(-c3ccc(O)nc3)nc2n1CC1CCCCC1
InChIKey: GFGGHGYYODWHRK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.57, ALogP 2.88, HBA 9, HBD 2, PSA 105.4, QED 0.55
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-JHPRLSDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(/C=C/c1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1
InChIKey: ITQRHLFMJCYSRX-FBMGVBCBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 < 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 465.68, ALogP 5.8, HBA 5, HBD 1, PSA 50.19, QED 0.24
Compound (SMILES): O=C(CCc1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1
InChIKey: BJRKTVHPLBHMBP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 467.7, ALogP 5.72, HBA 5, HBD 1, PSA 50.19, QED 0.29
Compound (SMILES): O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: VEUUDHJXHDYHBJ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 465.68, ALogP 5.93, HBA 5, HBD 0, PSA 47.03, QED 0.21
Compound (SMILES): NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: KFDFCLZYXVBFKA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 480.7, ALogP 5.21, HBA 5, HBD 1, PSA 73.05, QED 0.3
Compound (SMILES): CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
InChIKey: HSEWEYXNVDMWQX-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 508.75, ALogP 5.86, HBA 5, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1/C=C/c1ccccc1
InChIKey: ZHOGMVPHPKGOEP-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.64, ALogP 5.04, HBA 5, HBD 2, PSA 85.08, QED 0.37
Compound (SMILES): O=C(CCc1nc(CO)c(CCc2ccccc2)s1)CSCCCc1ccccc1
InChIKey: BHWALCRDMQICAS-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 439.65, ALogP 5.29, HBA 5, HBD 1, PSA 50.19, QED 0.37
Compound (SMILES): CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
InChIKey: PMCHMNBONGLGJB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 using Z-Leu-Arg-AMC as substrate compound treated for 30 min before substrate addition by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 481.68, ALogP 5.86, HBA 6, HBD 0, PSA 56.26, QED 0.21
Compound (SMILES): CN(C[C@@H]1C[C@@]1(CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: AETYSQAVZQJJIL-GNXLQELYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 325.5, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCC1/C(=N\O)CC(c2ccco2)NC1c1ccco1
InChIKey: RJPIWROLZXALRW-BOPFTXTBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 3.5, HBA 5, HBD 2, PSA 70.9, QED 0.66
Compound (SMILES): CNCCOc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: PELGPPGOKGYJDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: FXXPSQVWVQHGDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 975.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: INNYHBIMRFWDFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 220.1, ALogP 2.59, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CNCCOc1ccc(Br)cc1Br.O=C(O)C(=O)O
InChIKey: HGRULILZESTQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 309, ALogP 2.81, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CN1CCN(CCOc2ccc(Br)cc2Br)CC1.O=C(O)C(=O)O
InChIKey: ALGIYCGGZCTOEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.11, ALogP 2.84, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNC(C)COc1cccc(Cl)c1Cl.O=C(O)C(=O)O
InChIKey: MWVBSFAHUWORHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 599.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: SCEBIQRUFIWIEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: IEJUDXLGESRWPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 5404 nM (pChEMBL 5.269999980926514)
Descriptors: MW 234.13, ALogP 2.98, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CNC(C)COc1ccc(Br)cc1Br.O=C(O)C(=O)O
InChIKey: JLWPIJGQDPQTEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.03, ALogP 3.2, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC(C)COc1c(Br)cccc1Br.O=C(O)C(=O)O
InChIKey: BZDUPFBGAZVLAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 323.03, ALogP 3.2, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC(C)COc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: JBVHBSQGJSWQHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 393.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 257.33, ALogP 3.47, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): CN[C@@H](COc1cccc(Cl)c1Cl)c1ccccc1.O=C(O)C(=O)O
InChIKey: YDHTUUUEZQVHJR-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to Homo sapiens (human) 5HT1D receptor by radioligand binding assay
Measurement: Ki = 6288 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.2, ALogP 4.33, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN1CCN([C@@H](COc2cccc(Cl)c2Cl)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WLPOPQWAXLIJCV-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.3, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CN1CCN([C@H](COc2cccc(Cl)c2Cl)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WLPOPQWAXLIJCV-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to Homo sapiens (human) 5HT1B receptor by radioligand binding assay
Measurement: Ki = 911.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.3, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCOC(=O)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: CMGAUMQGUMDUGO-VGSWGCGISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 607.73, ALogP 4.15, HBA 10, HBD 4, PSA 163.89, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: DJQIFFIREHYQCT-OSPHWJPCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 558.68, ALogP 3.14, HBA 8, HBD 5, PSA 163.61, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NMACOKKNLCJGHY-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: IQESKMUIWATIEL-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)cn(Cc3ccccc3)c12
InChIKey: WDBAGEJAANHUNF-DFHRPNOPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 575.76, ALogP 5.81, HBA 7, HBD 3, PSA 92.59, QED 0.17
Compound (SMILES): C[C@H](Cc1cn2c3c(cccc13)OCCC2)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DJZVSBVUKXNTNL-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 511.67, ALogP 4.54, HBA 7, HBD 3, PSA 92.59, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CDBXVDXSLPLFMD-BPNCWPANSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) assessed as inhibition of endomorphin-2 degradation after 30 min
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP -0.16, HBA 5, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-VDWUQFQWSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-OVAHNPOGSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[S+](C)C[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QKVBVXCOSXKABM-POCMBTLOSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): C[S+](C)C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QKVBVXCOSXKABM-JUOYHRLASA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: FLCBTCZLMGSCRA-BQGZAEEGSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.O=C(O)C(=O)O
InChIKey: FLCBTCZLMGSCRA-HPGRIBHPSA-N
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): C[S+](C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QQOPEXWGDDJPPJ-BQGZAEEGSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): C[S+](C)[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)OC1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QQOPEXWGDDJPPJ-HPGRIBHPSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: ABZONQSYSVGCDW-NLFFAJNJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 584.76, ALogP 4.53, HBA 7, HBD 4, PSA 123.76, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc(N)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: IOUCCQZDNTVKOP-QGUHJXFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from kappa opioid receptor (unknown origin) expressed in CHO cells after 30 min by liquid scintillation counting
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.55, ALogP 3.67, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(O)c(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMYZRVLKUGNGNJ-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at Homo sapiens (human) adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.36, ALogP 0.68, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIKey: LESLGDYUXNSVSS-SDBHATRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at Homo sapiens (human) adenosine A2b receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 353.35, ALogP 0.01, HBA 9, HBD 3, PSA 114.55, QED 0.7
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LHLHERBXLSFPSR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.42, ALogP 1.58, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: JFKICRWUTXILFU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.44, ALogP 1.97, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)C(F)(F)F
InChIKey: MSFPOPRWJNALHO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.36, ALogP 2.08, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)c1ccccc1
InChIKey: OISWPUOQBBLOJT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): COC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: SKIFWSIWIPBYDH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 1.99, HBA 5, HBD 3, PSA 82.95, QED 0.73
Compound (SMILES): NC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: APLBXNTUJJLJDD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 1.3, HBA 4, HBD 4, PSA 99.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2C1=NCCN1
InChIKey: FFEGDIRNHJDART-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.42, ALogP 1.49, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): CN(c1c(O)ccc2c1CCCC2C1=NCCN1)S(C)(=O)=O
InChIKey: IQEFAMIOKAKDBC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 1.21, HBA 5, HBD 2, PSA 82, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(CC(=O)O)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: IDINHRPVYGDPHV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 549.56, ALogP 2.27, HBA 8, HBD 3, PSA 167.02, QED 0.3
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-VWLOTQADSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-SANMLTNESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETB receptor expressed in CHO cells
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(Cl)ccc12
InChIKey: FDVBFLHJYUCEKU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 527, ALogP 4.51, HBA 7, HBD 1, PSA 95.86, QED 0.4
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12
InChIKey: ZLSUWQHIYSFEQP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 510.54, ALogP 4, HBA 7, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: GHDNAOMLMMZWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Rattus norvegicus (rat) cerebral cortex after 15 min by filter binding assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.48, ALogP 0.91, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1
InChIKey: UKKLVFSCEPWYNJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.4, ALogP 2.76, HBA 5, HBD 2, PSA 78.76, QED 0.87
Compound (SMILES): CC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1cccc(O)c1
InChIKey: LFVCHCWJLBIVBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 334.4, ALogP 2.46, HBA 6, HBD 3, PSA 98.99, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SCCC(=O)O)NC1c1ccccc1OC
InChIKey: JYPKSMDSADPSKN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.45, ALogP 2.74, HBA 7, HBD 2, PSA 97.22, QED 0.7
Compound (SMILES): CC(/C=C/c1ccccc1)=N/O
InChIKey: OGVPVEBIPIJKEJ-OHFYBLQUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 161.2, ALogP 2.55, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12
InChIKey: ZXSBLFBQTHAAHA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.59, ALogP 4.06, HBA 8, HBD 1, PSA 112.93, QED 0.36
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12
InChIKey: VACPWIZSMORWDJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.56, ALogP 3.73, HBA 8, HBD 1, PSA 119.65, QED 0.41
Compound (SMILES): COCc1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIKey: PKHUJBTZRIYKHG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 536.61, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1
InChIKey: WUYGPPAFDHJCRQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.62, ALogP 4.04, HBA 9, HBD 1, PSA 122.16, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoreceptor in Rattus norvegicus (rat) small mesenteric artery
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: FRGDMYZRAPGDCP-MOGJOVFKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic receptor
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: LHQZAGFDSDUQIS-APTPAJQOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic receptor
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
InChIKey: JYZGMCKAPNYCEI-QJHJCNPRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Competitive antagonist activity at alpha1A adrenergic receptor in Rattus norvegicus (rat) vas deferens assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: OPWUDKHNJTZQCL-APTPAJQOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic receptor
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)NC1c1ccccc1
InChIKey: VGTPYWFPZMWGMC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.94, ALogP 4.7, HBA 8, HBD 1, PSA 110.9, QED 0.27
Compound (SMILES): CCOC(=O)CSC1=NC(c2ccccc2)C(C(=O)OCC)=C(C)N1
InChIKey: CSFLTOKYCLUEIU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.45, ALogP 2.82, HBA 7, HBD 1, PSA 76.99, QED 0.78
Compound (SMILES): CCOC(=O)CSC1=NC(c2ccccc2OC)C(C(=O)OCC)=C(C)N1
InChIKey: USNYWZWUDLMIJZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.48, ALogP 2.83, HBA 8, HBD 1, PSA 86.22, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(S/C(=C\c2ccc(OC)cc2)C(=O)OCC)=NC1c1ccccc1
InChIKey: KZCLZTHWXHXZDO-PGMHBOJBSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.59, ALogP 4.87, HBA 8, HBD 1, PSA 86.22, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: CSAFSEHLAPBWRR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.33, ALogP 1.77, HBA 3, HBD 3, PSA 61.36, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OC
InChIKey: JARBZPDXVYXTSA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.39, ALogP 2.05, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1/C=C\c1ccccc1
InChIKey: AMECLYLJNKGTGH-KTKRTIGZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of Cryptosporidium parvum recombinant DHFR using dihydrofolate as substrate incubated for 5 min prior to substrate addition by spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.4, ALogP 2.38, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21
InChIKey: MJAGRLIEJNEITD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from Homo sapiens (human) adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.44, ALogP 3.12, HBA 4, HBD 1, PSA 84.07, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O
InChIKey: UAWCCUPYYLZMFD-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Bos taurus
UniProt: E1BKU0
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in Bos taurus (bovine) cortical membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.39, ALogP 3.52, HBA 3, HBD 1, PSA 67, QED 0.86
Compound (SMILES): CCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: NDOIRUSWPIIYPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.6, ALogP 5.76, HBA 7, HBD 1, PSA 98.58, QED 0.26