lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: VVHUUKQWKHDRBQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.64, ALogP 4.19, HBA 13, HBD 2, PSA 164.34, QED 0.17
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: DCVQYDDFMCVONG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.57, ALogP 3.61, HBA 13, HBD 2, PSA 184.57, QED 0.23
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: WOOHTOSSXGHYSO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.57, ALogP 3.35, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: DHADTTRTMVLQRI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.3, ALogP 0.83, HBA 6, HBD 4, PSA 147.12, QED 0.41
Compound (SMILES): O=CN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OAJBJXKXMDIMEQ-NNMXSAHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.53, ALogP 3.33, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: WBMBLPWFXWGOMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 366.2, ALogP 2.4, HBA 10, HBD 2, PSA 213.02, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO)c1ccccc1
InChIKey: YEIKCNCZZRBAHT-UGSOOPFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.43, ALogP 1.58, HBA 4, HBD 5, PSA 123.32, QED 0.25
Compound (SMILES): CN(C)CCn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: CAHQBZBYEQNNHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.31, ALogP 4.05, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): CC(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: CKWMLGIMMOPFQE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.49, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN(C)CCn1cnc2cc3ncnc(Nc4cccc(Br)c4)c3cc21
InChIKey: FIBRZYOROMWVIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 cells
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 411.31, ALogP 4.05, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): CCCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: BWJOJZPMFILAAD-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.51, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: SHABOUXXWAZWRG-OVCLIPMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 340.46, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: BNEYLUYLEILILO-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 460.55, ALogP 4.02, HBA 5, HBD 2, PSA 57.86, QED 0.62
Compound (SMILES): CC(c1cc(=O)[nH]c(NC2CCCC2)n1)c1c(F)cccc1F
InChIKey: ITIVZMJXVUFETB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.36, ALogP 3.55, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCF)C[C@@]3(O)C1C5
InChIKey: DQJXRRAONCGJHB-RDGOQYLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.48, ALogP 3.24, HBA 5, HBD 2, PSA 57.86, QED 0.67
Compound (SMILES): Cc1nc2cnccc2n1CCN1CCN(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: QPAOGZQDABNROT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.64, ALogP 4.49, HBA 7, HBD 0, PSA 79.5, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: KFZJOVJKBOQMNB-GIOIUPFBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 836.99, ALogP 2.65, HBA 9, HBD 9, PSA 278.46, QED 0.07
Compound (SMILES): CC[P@@](=O)(c1ccccc1)N(Cc1ccccc1)[C@H](C)C(=O)NO
InChIKey: FTSDPRIBDLXKCA-OYLFLEFRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: XJZKZXRCUUNPQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3C(=O)c1ccccc1
InChIKey: WFCOAPJEEABDSI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 676.84, ALogP 6.87, HBA 7, HBD 1, PSA 118.44, QED 0.22
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3C(=O)OCc1ccccc1
InChIKey: DBXDZBCKNLXMMD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 706.86, ALogP 7.37, HBA 8, HBD 1, PSA 127.67, QED 0.21
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LDWKXWLDWHWNIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 from rabbit aorta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 637.76, ALogP 5.71, HBA 7, HBD 3, PSA 139.26, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2c1
InChIKey: AVAHNMONCARLTC-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 640.81, ALogP 4.22, HBA 6, HBD 5, PSA 150.62, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: QEPSZZXEZWQEGA-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 660.79, ALogP 3.06, HBA 7, HBD 5, PSA 176.92, QED 0.14
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4ccco4)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: WDGAAHIVZDNQRM-CDNSQNIWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 858.08, ALogP 5.64, HBA 13, HBD 3, PSA 191.5, QED 0.17
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OCc4ccco4)C3)[C@H](C)[C@@H](O)CC1=O)[C@@H](C)C[C@@H]2OC
InChIKey: AHAYTSWDTAZRDK-SCOMLEIPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 858.08, ALogP 5.64, HBA 13, HBD 3, PSA 191.5, QED 0.17
Compound (SMILES): Cc1ccc(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: JLFJTRSJCFZVGY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.4, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: LCNWKJSQAZGQOZ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 472.61, ALogP 2.82, HBA 5, HBD 5, PSA 115.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(-c2cn(C)c3ccccc23)s1
InChIKey: HPKPZVJNKPHJON-IZZNHLLZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 616.79, ALogP 5.8, HBA 7, HBD 3, PSA 129.45, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(Cc2cn(C)c3ccccc23)o1
InChIKey: AUUJKEHPADNLED-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 614.75, ALogP 5.25, HBA 7, HBD 3, PSA 142.59, QED 0.21
Compound (SMILES): CCc1cc(CCCc2nc3ccccc3o2)c(O)nc1C
InChIKey: MNOVJFMVOGUQOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 3.97, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): Nc1nc2c(cnn2CCCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
InChIKey: FTKHQGLMGNXAPK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.28, ALogP 1.42, HBA 6, HBD 4, PSA 147.12, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VMXIXFZELDQUJS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): N#CSCCc1c[nH]c2ccccc12
InChIKey: YQAYFJPGYPUGDY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 202.28, ALogP 2.92, HBA 2, HBD 1, PSA 39.58, QED 0.61
Compound (SMILES): CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: IPDYXCBKGJWHOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): CCc1cc(Cc2nc3ccccc3o2)c(O)nc1C
InChIKey: BUYNMGMCEWNECY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.32, ALogP 3.39, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIKey: JOBGQOCZEFXTLQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.51, ALogP 3.95, HBA 8, HBD 1, PSA 108.11, QED 0.3
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: BMSLDQARKSXODW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.42, ALogP 4.63, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: WUFFRQXMBCZPKG-ZODAUBMMSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 676.77, ALogP -0.06, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c[n+]([O-])ccc43)c(F)c1)cn2C(=O)N(C)C
InChIKey: OBKQNPGIQKFSHH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.51, ALogP 3.86, HBA 6, HBD 0, PSA 87.07, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: QMGWFTFOQBFMKK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 696.75, ALogP 5.25, HBA 13, HBD 2, PSA 189.53, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: CQOFOENPMPKYGT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 695.76, ALogP 5.86, HBA 12, HBD 2, PSA 176.64, QED 0.16
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BBWBXXXHSPWATD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 483.57, ALogP 4.67, HBA 5, HBD 4, PSA 128.42, QED 0.23
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(OS(=O)(=O)O)cc2)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: GETLOJSTWXWZRI-DPCRESECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membranes at a KD concentration of 4.4 nM
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 991.05, ALogP -2.1, HBA 13, HBD 12, PSA 389.5, QED 0.05
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MKK1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: OJVKLWQZUMZBLD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 653.78, ALogP 5.14, HBA 10, HBD 2, PSA 158.7, QED 0.17
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: LYOPDHNZJQBGAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: HDWHUKBOFNHSSO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 710.86, ALogP 5.64, HBA 12, HBD 2, PSA 171.59, QED 0.14
Compound (SMILES): O=C(O)C1CCCC2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12
InChIKey: RIWRWPXUDHZKIO-GKYDQMIMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1Cc2ccccc2C[C@H](NC(=O)[C@H](S)Cc2ccccc2)C1=O
InChIKey: MVSZLSBZJCTXKA-FDFHNCONSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 454.59, ALogP 3.1, HBA 4, HBD 3, PSA 86.71, QED 0.54
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1C[C@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)O
InChIKey: SUNAANIBEXOPDO-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 526.59, ALogP 5.72, HBA 6, HBD 4, PSA 133.38, QED 0.21
Compound (SMILES): Cn1cc(C[C@@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)c2cc(O)ccc21
InChIKey: IGGHJVGXKNQTTB-RUZDIDTESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.59, ALogP 5.42, HBA 7, HBD 3, PSA 122.52, QED 0.26
Compound (SMILES): CCc1cc(SCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: JOXLHLUBKIVNIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.27, ALogP 5.4, HBA 5, HBD 1, PSA 59.15, QED 0.62
Compound (SMILES): CCc1cc(CCc2nc3cccc(Cl)c3o2)c(O)nc1C
InChIKey: UIGJYHSYHVEEOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.79, ALogP 4.24, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cccc(C(=O)O)c1
InChIKey: GXMJGTKAOGTFTG-SDNWHVSQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.38, ALogP 4.7, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BBTQRINPUYKXCN-JDSFRJTMSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 798.9, ALogP -2.85, HBA 12, HBD 10, PSA 310.47, QED 0.05
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nnnc1S
InChIKey: YAQBUJFLRXFATB-VXKWHMMOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 641.71, ALogP 0.88, HBA 11, HBD 6, PSA 214.73, QED 0.08
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)NC1CCCCC1
InChIKey: HOPRHFCRDCRJAB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 666.76, ALogP 4.06, HBA 12, HBD 2, PSA 163.33, QED 0.28
Compound (SMILES): CCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VDRHHLLGNIGFLU-NNYJQHGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.73, ALogP 5.34, HBA 6, HBD 2, PSA 81.83, QED 0.35
Compound (SMILES): CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: DYCREHHMIKZXHW-LEFKNYOOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 626.76, ALogP 6.63, HBA 6, HBD 1, PSA 70.83, QED 0.26
Compound (SMILES): CCn1nc(Cc2cc(F)cc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QGPWJPTUKNQFRA-GCFSYYHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 622.78, ALogP 6.84, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCn1nc(Cc2cc(F)cc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VXMVWENUTABJOM-YAFDPGIASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 582.71, ALogP 5.92, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: KEJUVQKLDUSQJY-AAMSNGAJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 582.71, ALogP 5.92, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): O=C(O)c1cccc(C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c1O
InChIKey: OQRJOAZWLPSWHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.4, ALogP 3.54, HBA 5, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccc(O)cc1O
InChIKey: JQWWZGWFSPPAAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.39, ALogP 3.55, HBA 5, HBD 5, PSA 110.02, QED 0.44
Compound (SMILES): CC[C@]12CCC[C@H]1N(C)CC=C2c1cccc(O)c1
InChIKey: WCBNTIVXKGADOG-IAGOWNOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound administered subcutaneously was evaluated for inhibition constant measured as the displacement of [3H]DAGO from rat brain
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 257.38, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1Cl
InChIKey: OVSKIKFHRZPJSS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 221.04, ALogP 2.46, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: JGULMIZILIGJNC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 236.28, ALogP 0.39, HBA 5, HBD 1, PSA 72.68, QED 0.82
Compound (SMILES): CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: BNHBAAWGODPKCE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 463.45, ALogP 1.9, HBA 9, HBD 4, PSA 154.92, QED 0.3
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)O)c2n1
InChIKey: GQISAWUIUNFGHP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.3, ALogP 1.24, HBA 7, HBD 4, PSA 147.38, QED 0.42
Compound (SMILES): COC(=O)c1cc(-c2cc3ccccc3o2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: KSPKVHGLIXCPQV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 611.66, ALogP 6.7, HBA 9, HBD 0, PSA 112.46, QED 0.15
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: CMICIAVRPDZHDE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 589.63, ALogP 6.1, HBA 8, HBD 0, PSA 99.32, QED 0.17
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-IILMLXHPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: GMJLNKOCKKKDLK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.38, ALogP 4.28, HBA 2, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): O=C1CNC(Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHBXPLNFUMURDR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 455.4, ALogP 4.75, HBA 2, HBD 2, PSA 48.13, QED 0.56
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)C(S)CCc1ccccc1
InChIKey: UOYLYUUXHAMKKO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.6, ALogP 4.29, HBA 4, HBD 4, PSA 86.63, QED 0.32
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: YVTDFKWJICCMTQ-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.58, ALogP 4.41, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JBVZKIPJQKKQCY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.38, ALogP 5.34, HBA 1, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): CCCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BAAJOVWJVHHJDR-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 456.59, ALogP 4.46, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1
InChIKey: HYPXYIIHXLUXHX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.19, ALogP 3.56, HBA 7, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): CCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: CMWRRNPRWLSKFN-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 442.56, ALogP 4.07, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)CCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIKey: BWCKENYUNOPLFF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.52, ALogP 4.06, HBA 8, HBD 0, PSA 99.32, QED 0.23
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(NC2CCCC2)[nH]c1=O
InChIKey: KKDXAEVIBXHCBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C(CSSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UMGXLEJJKAWCHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 572.49, ALogP 3.13, HBA 14, HBD 4, PSA 271.22, QED 0.1
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SVBBMAZHJYPQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccsc1
InChIKey: ZQXTYFUVNQBWKC-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.52, ALogP 6.28, HBA 4, HBD 1, PSA 43.78, QED 0.38
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: WYEUTPJDGLHBSW-HTGHOQDLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.74, ALogP 5.78, HBA 5, HBD 1, PSA 61.6, QED 0.32
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-BCHFMIIMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: DFXIUCBFFHVYGQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 405.37, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(C3(C)CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: CUXSMKPMZIZSFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 2.93, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nc(CC(C)(C)C)[nH]c2n(CCC)c1=O
InChIKey: OJFPOUIECAYXKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 306.41, ALogP 2.29, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(=O)NO
InChIKey: IFKOWFBQQCCFPQ-AWEZNQCLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.36, ALogP 0.46, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): CCCCCCOC(=O)/C=C/[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: ZCHNHMBJTXBRMA-QESWBJFHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 394.55, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2CCc2ccc3c(c2)OCO3)c1Br
InChIKey: WIUBNUWPUWBVSS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.35, ALogP 4.12, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O
InChIKey: ZLCUYPKANSLKFM-SMOXQLQSSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for 50% inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase (DAP-AT) from Escherichia coli.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.34, ALogP -2.38, HBA 7, HBD 7, PSA 208.15, QED 0.14
Compound (SMILES): COc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DEZXFTGWFMDRDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 232.28, ALogP 2.43, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(Cc2cn(C)c3ccccc23)s1
InChIKey: LIZYIDYDUNCQCY-RRPNLBNLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 630.82, ALogP 5.72, HBA 7, HBD 3, PSA 129.45, QED 0.19
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VTTZSIFCKKPQTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 725.12, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): CCCOc1ccccc1C[N+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OCCC
InChIKey: LXMBFDTVWSEIPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 781.22, ALogP 10.28, HBA 4, HBD 0, PSA 59.08, QED 0.05
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C
InChIKey: DZYFZMCXVUMBKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 693.12, ALogP 9.31, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BPAQJTYBGWPSRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(N)=O
InChIKey: MCLRIKNCDVUKFZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.49, ALogP 3.69, HBA 8, HBD 1, PSA 122.1, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: BXKSETGKBADRAP-DTQAZKPQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZAOTYDHRZSVJOB-XNTDXEJSSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.44, ALogP 5.1, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: BEGQGXHBEYDHFL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 599.63, ALogP 3.85, HBA 12, HBD 2, PSA 179.88, QED 0.21