lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)NC1=O
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards somatostatin receptor type 3
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1031.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: HFLJXACCXCUGOQ-OZHBEKPPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1060.27
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: FGJYYZXNIMNFLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.4, ALogP 4.01, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: NLXPTLGDCWKOIP-OZHBEKPPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1201.18
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-USTIMPPJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1075.29
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCOCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: AIRXCRBTHKHYBD-BTOHDXCHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.6, ALogP -0.33, HBA 8, HBD 3, PSA 157.82, QED 0.41
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccccc2)cc1Cl
InChIKey: POUXOERQTVYJPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.86, ALogP 1.28, HBA 5, HBD 4, PSA 161.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIKey: QGHSHYIQOYQWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.27, ALogP 0.75, HBA 7, HBD 2, PSA 132.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: RBZAVELWMBXTLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): CC1=CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: KODFDATUXCTWIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 259.31, ALogP 0.48, HBA 4, HBD 1, PSA 94.3, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(N[S+]([O-])c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BEULGLCETLDRNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 349.38, ALogP 0.23, HBA 9, HBD 2, PSA 164.17, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ONXVIWURXZZGRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.28, ALogP 0.03, HBA 7, HBD 2, PSA 128.18, QED 0.76
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: IJTUHIACNUHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 273.34, ALogP 0.74, HBA 4, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCC3CC3)cc21
InChIKey: ZURFJJKHQQZNHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.37, ALogP 1.13, HBA 4, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIKey: QCDOHNLYEMKNFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 1.92, HBA 4, HBD 1, PSA 80.31, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2
InChIKey: OTANTTWNYRHXMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 247.3, ALogP -0.34, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: GUWYKWYVOAMUBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 319.4, ALogP 0.98, HBA 5, HBD 1, PSA 103.53, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2OCc1ccccc1
InChIKey: GZAHTYXBJOEZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.42, ALogP 1.38, HBA 5, HBD 1, PSA 103.53, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C=CS2(=O)=O
InChIKey: AHLFFQHMSPCBHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C=CS3(=O)=O)c1
InChIKey: IPCOPLUGHCZSBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against catalytic domain of human cloned Carbonic anhydrase IX by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.25, HBA 5, HBD 1, PSA 89.54, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: OPAMDWUUNKYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 341.44, ALogP 2.29, HBA 5, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: AWLCGHPEKZDBDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition against Cytochrome P450 2C19 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.79, ALogP 4.1, HBA 5, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: IAOGIUYLCUOQQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor of rat striatum
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): NC(=O)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: GQCGJUPPZILNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition against Cytochrome P450 2C19 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.81, ALogP 3.07, HBA 5, HBD 3, PSA 105.55, QED 0.57
Compound (SMILES): O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1
InChIKey: SAUCOGITCIJPAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition against Cytochrome P450 2C19 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.82, ALogP 3.14, HBA 7, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KPLRLDFXFOARQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 250.3, ALogP -0.29, HBA 4, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUBGOIMLFMYWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 305.36, ALogP 2.04, HBA 4, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SBUCJVQCFYRRKC-WHQCUXSLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.59, ALogP 1.06, HBA 7, HBD 3, PSA 145.35, QED 0.38
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHIVFURWIXMBQM-SIPOYVIUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.58, ALogP 0.46, HBA 8, HBD 3, PSA 158.24, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)C1
InChIKey: BTHOKXQBJVTFEI-KUVJNVSYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N2CCCN(CC(=O)N[C@H]3CC(=O)OC3O)C(=O)[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: QRXOMHAALWFFRV-PIMKWFGFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): O=C(CN1CCCN(C(=O)c2cccc(F)c2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: LEKLHDBVCHIYNK-WHQCUXSLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.58, ALogP 1.2, HBA 7, HBD 3, PSA 145.35, QED 0.37
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCNCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ZZGHMGOPZUKHQF-BTOHDXCHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.62, ALogP -0.75, HBA 8, HBD 4, PSA 160.62, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1
InChIKey: AKLUFDPGZLGUIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 321.43, ALogP 2.23, HBA 3, HBD 3, PSA 84.55, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human Carbonic anhydrase IX (hCA IX)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCC)B(O)O
InChIKey: AMRJCHSFSMUSAG-VHSXEESVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)C(C)C)B(O)O
InChIKey: DPVYMNCQRPIQEA-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 230.12
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CN)B(O)O
InChIKey: PCMKEHLISBLHHZ-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration oagainst DPP9; Compound dissolved in DMSO solution at a pH of 2.5
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 217.08
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor in guinea pig
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.1
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCN)B(O)O
InChIKey: NXACEUWQZHJCCT-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 245.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCCCN)B(O)O
InChIKey: XFUGJXAHVMKQPY-VHSXEESVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.16
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to human PARP1 by isothermal titration colorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
InChIKey: KSYMELKKLOFABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 236.75, ALogP 3.23, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor in guinea pig
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: KYIRAKNWGLQGKF-DTWKUNHWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory concentration against human fibroblast activation protein alpha
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 228.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: ISAYLDPRTPLQPU-NKWVEPMBSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory concentration against human fibroblast activation protein alpha
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 215.06
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-SFYZADRCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory concentration against human fibroblast activation protein alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 214.07
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory concentration against human fibroblast activation protein alpha
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 188.04
Compound (SMILES): C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1
InChIKey: IAUMSVMHUGIVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=C(CNC1CCC1)N1CCC[C@H]1B(O)O
InChIKey: BYSBLNSCHBIOLU-VIFPVBQESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 226.08
Compound (SMILES): O=C(CNC1CCCC1)N1CCC[C@H]1B(O)O
InChIKey: FWAIOMYEQWSGSO-JTQLQIEISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 240.11
Compound (SMILES): O=C(CNC1CCCCC1)N1CCC[C@H]1B(O)O
InChIKey: LHBJCBLEWINWEE-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 254.14
Compound (SMILES): O=C(CNC1CCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: CDYUFFXWJNHDCH-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 282.19
Compound (SMILES): O=C(CNC1CCCCCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: SWAHNRUQLSQRJA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 310.25
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-MHCOZEDOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.21
Compound (SMILES): CCCCCC12CCC(NCC(=O)N3CCC[C@H]3B(O)O)(CC1)CC2
InChIKey: FYLALFHFEDXUNH-IVMQYODDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 350.31
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-RITPCOANSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 186.02
Compound (SMILES): O=C(CNC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1B(O)O
InChIKey: BZOKGOVFXOVEJF-GMDIISMXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 306.21
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(NCC(=O)N1CCC[C@@H]1B(O)O)(C2)C3
InChIKey: NMGHEGWLIMQXHB-ZBKGVPMPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.3
Compound (SMILES): CN(CC(=O)N1CCC[C@@H]1B(O)O)C1C2CC3CC(C2)CC1C3
InChIKey: WFRBIIPVLRHKHI-UWRLEFKFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.24
Compound (SMILES): O=C(CNC1CCCCCC1)N1CCC[C@H]1B(O)O
InChIKey: DGGYQQCWHVPZRV-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human DPP7 using Ala-Pro-AMC in fluorometric assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 268.17
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIKey: VQXONFAAUSCWAP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 autophosphorylation in MCF-7 breast carcinoma cell line
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 492.98, ALogP 6.22, HBA 6, HBD 1, PSA 59.51, QED 0.33
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIKey: MKNGJNHUZSCTJU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against erbB2 autophosphorylation in MCF-7 breast carcinoma cell line
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.98, ALogP 5.47, HBA 7, HBD 1, PSA 72.4, QED 0.38
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CC)B(O)O
InChIKey: INMYVQXGWVHEKG-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.09
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)CCC)B(O)O
InChIKey: XXFWXPTVDDISDU-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 230.12
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NC3CCCCC3)cnc2n1
InChIKey: WDOGTDLSUBIDBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.64, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cc1ccc2c(O)c(CC(=O)NCc3ccccc3)cnc2n1
InChIKey: JOECIIRHZUATDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.5, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: JEXLPLDYRYUENX-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.65, ALogP 6.42, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): C[C@]1(C(=O)NCC2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: PXRKUDZYCJZQBB-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.65, ALogP 6.72, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CCC(Nc2cccnc2)CC1
InChIKey: BARKOPROXAJBFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.36, ALogP 3.42, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: IOIBVLAFLPJENL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.36, ALogP 3, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): C(#Cc1ccccn1)C1=CCNCC1
InChIKey: UZNRTXNWHDCSNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 184.24, ALogP 1.35, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: TVYCDYDWZLPFMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.76, ALogP 2.5, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): Nc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: WNFUASCGEDHFRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.31, ALogP 1.85, HBA 5, HBD 3, PSA 101.13, QED 0.68
Compound (SMILES): CC(CNC(=O)[C@@]1(C)CCC[C@]2(C)c3ccccc3CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIKey: FCQLLWXAPLXYQV-HQMADOEBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.65, ALogP 6.82, HBA 1, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CCC(c3ccccc3)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: ZJPIFOVRFHBVNC-KZQOYIJHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Oc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: VTXFDYQINNVIHN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 3.26, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C(OCc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: DMSBEPZHOCQFNA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.38, ALogP 3.4, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: CODBRTKMDJIHRW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 2.6, HBA 3, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): C[C@]1(C(=O)N2CCC3(C=Cc4ccccc43)CC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: YOBSSBAJFVWQAA-CMYDWJSCSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.62, ALogP 6.28, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): C[C@]1(C(=O)N2CCCC(c3ccccc3)C2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: KCTVTEAWWHOHNZ-MYKDWEDJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.59, ALogP 6.1, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)c1
InChIKey: ULGOEAHHQNZHTC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(C#Cc3ccccn3)CC2)cc1
InChIKey: GJRYMBBDUMASOC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 2.76, HBA 3, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): C[C@]1(C(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: IEPOYBLCAUUPJP-GDCRIOODSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.61, ALogP 5.56, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): C[C@]1(C(=O)NC(=O)C2(c3ccccc3)CCCCC2)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: RFGMOPNIYZVCFS-ZJGIAAPESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.63, ALogP 6.24, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CC=C(C#Cc2ccccn2)CC1
InChIKey: HMEVLPUHGYITTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.3, ALogP 3.22, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3)cnc2n1
InChIKey: QRUPNIJLOWMQBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): C[C@]1(C(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3ccccc3CC[C@@H]12
InChIKey: FYECAKXFUFMVEN-RRWSZUJYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.62, ALogP 6.44, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)cnc2n1
InChIKey: ZHONSKVMKNREJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.75, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])c(Cc3ccccc3)cnc2n1
InChIKey: GFTOIPQCHLKALF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.32, ALogP 4.47, HBA 3, HBD 0, PSA 74.54, QED 0.4
Compound (SMILES): Cc1ccc2c(S)c(Cc3ccccc3)cnc2n1
InChIKey: JNNOALSYCGYTDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.37, ALogP 3.82, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)c(Cc3ccccc3)cnc2n1
InChIKey: RHHLBQWOANJNGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.27, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): Cc1ccc2c(NN)c(Cc3ccccc3)cnc2n1
InChIKey: DJJCXLWOUHOPRW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.81, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): Cc1ccc2c(O)c(Cc3ccccc3Cl)cnc2n1
InChIKey: TVGXHFOPOIUKGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 284.75, ALogP 3.89, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2nc(C)ccc2c1O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 11798 nM (pChEMBL 4.929999828338623)
Descriptors: MW 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccccc3)cnc2n1
InChIKey: MRUDLHYHNREGHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.33, ALogP 2.57, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2n1
InChIKey: BCPIVBRTJNYLEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.77, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCOCC3)cnc2n1
InChIKey: JSMGSYKGVHOBBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 0.62, HBA 6, HBD 2, PSA 87.58, QED 0.84
Compound (SMILES): C[C@]1(C(=O)OCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: KMEJLXYWBXIHMZ-JRFVFWCSSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 364.49, ALogP 5.15, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NN3CCN(C)CC3)cnc2n1
InChIKey: PFSDRKNZQWWEQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 0.54, HBA 6, HBD 2, PSA 81.59, QED 0.84
Compound (SMILES): C=CCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: WJRBGHXSPIFNBU-RLLQIKCJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.43, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DIWGSLNGJZKMCD-NRSPTQNISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.45, ALogP 4.52, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCCCC3)cnc2n1
InChIKey: UAOHPZFNVPCRPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NC3CCC(C)CC3)cnc2n1
InChIKey: LJEDDMCIFWLERA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 299.37, ALogP 2.95, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCC(C)C)cnc2n1
InChIKey: XPPSZUBTUCEBEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.42, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: OGWPEHWENJNJMA-FCEUIQTBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.48, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): C[C@]1(C(=O)NCCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DYNZVVWJZHKCKP-GPXOXTDOSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 377.53, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccc(F)cc3)cnc2n1
InChIKey: QMAMYFKQVIXZAF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 311.32, ALogP 2.71, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: BCUYZUSIUCGMDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 323.35, ALogP 2.58, HBA 5, HBD 2, PSA 84.34, QED 0.77
Compound (SMILES): C[C@]1(C(=O)NC2CC3CCC2C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: QFGBXMNKPLHDLK-SMPAFLLBSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.53, ALogP 4.71, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DHBIWVAWNUNKJG-WPKHNGPTSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibitory concentration in LXRSPA beta binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.63, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): C(#Cc1ccccn1)C1=CCCC1
InChIKey: PJMNINJICZHJJV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 169.23, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): C(#Cc1ccccn1)C1=CCCCC1
InChIKey: ZWQFPYQWWDBORG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 183.25, ALogP 2.93, HBA 1, HBD 0, PSA 12.89, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc3nc(C)ccc3c2O)cc1
InChIKey: CWPSZVWRTWBHKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.35, ALogP 2.88, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCCc3ccccc3)cnc2n1
InChIKey: NOPDFTZVAJQFFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.35, ALogP 2.62, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC(NC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
InChIKey: AEORYXMWRGDQDS-LIFQUHLFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.65, ALogP 6.12, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CC1(C)C2CCC(NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)C1C2
InChIKey: GREUENDQALGMMV-XSYRNFCJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in recombinant human LXRalpha ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.59, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C(#CC1CCCCC1)c1ccccn1
InChIKey: WDQDPHLOSGNFKP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 185.27, ALogP 3.01, HBA 1, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): C(#Cc1ccccn1)C1=CC(Sc2ccc3ccccc3c2)CCC1
InChIKey: TYYBKQGONXRWMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against CYP1A2 using recombinant CYP450 under Gentest-based protocol
Measurement: IC50 = 5308 nM (pChEMBL 5.28000020980835)
Descriptors: MW 341.48, ALogP 5.86, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): Cc1ccc2c(O)c(C(=O)NCc3ccco3)cnc2n1
InChIKey: YTAXNXDGKHGYIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]CHA binding to adenosine A1 receptor of human brain cortical membrane
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.29, ALogP 2.17, HBA 5, HBD 2, PSA 88.25, QED 0.77