lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-CMJOXMDJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CC1(C)Nc2ccc3c(c2C(C)(C)C1=O)C(c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: BSNXEAPCSYQIRZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.94, ALogP 6.54, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): Nc1nc(O)c2cc(CN(Cc3ccc(F)c([N+](=O)[O-])c3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: TVBDWUYEYZPCMH-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.54, ALogP 3.22, HBA 10, HBD 5, PSA 222.11, QED 0.12
Compound (SMILES): Nc1nc(O)c2cc(CN(Cc3ccc([N+](=O)[O-])c(F)c3)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: FSLDCWZHBOQNQT-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 592.54, ALogP 3.22, HBA 10, HBD 5, PSA 222.11, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: RBYCHTDARSERBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CC(=O)O)CC(=O)O)c1
InChIKey: WVPQREIYSQNUGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XYPTTWPPCIBDMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.Cl.Cl
InChIKey: SMNPLAKEGAEPJD-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase 1 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)c1ccccc1O)c1ccccc1O
InChIKey: CDEBIGWBTYJPID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: QSXKRKHRVCAWRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): COc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: OFMQCOABEHAXGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: KTKGBEYRKDMODK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIKey: ODWSOTDOGQCHBR-IWGRKNQJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O
InChIKey: UFLPIELGAQYNCT-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.58, ALogP 4.18, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): CCCCN1CCC(COc2nc3ccccc3c3c2CCCCN3)CC1
InChIKey: XTHVVNZTQJNKLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 367.54, ALogP 4.87, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCCN3)CC1
InChIKey: LAPHUQGTVFSIGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 353.51, ALogP 4.48, HBA 4, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O
InChIKey: FKYBDZSZSPXNKE-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.62, ALogP 4.59, HBA 5, HBD 3, PSA 130.16, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCC(=O)O)s1
InChIKey: DCIBBANBLKPKCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.38, ALogP -2.7, HBA 9, HBD 5, PSA 193.47, QED 0.29
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: OITITPKEAFZDQE-VWLOTQADSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluated for inhibitory activity against rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 516.58, ALogP 3.79, HBA 5, HBD 3, PSA 130.16, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PPNPESCNXDPNPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.47, ALogP -2.19, HBA 8, HBD 5, PSA 207.64, QED 0.2
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)C1CCCCC1
InChIKey: NPCGZZIMQIFYNV-QFIPXVFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 482.56, ALogP 3.95, HBA 5, HBD 3, PSA 130.16, QED 0.25
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GJJHHZZKVHQJHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.26, ALogP 2.72, HBA 3, HBD 5, PSA 120.1, QED 0.38
Compound (SMILES): CN(C)c1ccc(CNC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: DHLWVZIHLVZPDF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 368.44, ALogP 1.47, HBA 4, HBD 5, PSA 123.34, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)c(Cl)c1Cl
InChIKey: MMKTUYALZCOBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 984.68, ALogP -1.73, HBA 16, HBD 8, PSA 398.38, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)c(I)c1
InChIKey: LWTMFXMKOYGYAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 940.53, ALogP -0.43, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCC(=O)O)cc1
InChIKey: ZZGURGCFULMDNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.31, ALogP -0.95, HBA 6, HBD 3, PSA 135.79, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCC(=O)O)cc2s1
InChIKey: HZYKIFUDWNXIGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.41, ALogP -0.46, HBA 9, HBD 3, PSA 157.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCC(=O)O)cc2s1
InChIKey: URXCUZTXDKQVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.37, ALogP -0.44, HBA 7, HBD 4, PSA 151.48, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CC(=O)O)CC(=O)O
InChIKey: GOSAROOEMCXWBH-DHZHZOJOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.37, ALogP -2.97, HBA 9, HBD 3, PSA 185.25, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: VYUSAGICSUDJAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.34, ALogP -2.4, HBA 9, HBD 4, PSA 192.88, QED 0.37
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCC(=O)O
InChIKey: MJNZXMLMXUTNDN-UXBLZVDNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.33, ALogP -2.77, HBA 8, HBD 3, PSA 156.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)cc1Cl
InChIKey: CKKAEFNWXDGIJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.86, ALogP -1.96, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCC(=O)O)s1
InChIKey: JPYHLGBJUXOXOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.3, ALogP -2.2, HBA 8, HBD 4, PSA 164.37, QED 0.43
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccccc1
InChIKey: QCULNIJPRYWHAE-QFIPXVFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluated for inhibitory activity against rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.51, ALogP 3.83, HBA 5, HBD 3, PSA 130.16, QED 0.26
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor isoform expressed in C6 glial cells incubated with 0.2 nM [3H]GR-113808
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1OC
InChIKey: ICSYECGTOPPYSA-QHCPKHFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 536.56, ALogP 3.84, HBA 7, HBD 3, PSA 148.62, QED 0.2
Compound (SMILES): CSCSc1nc(O)c(C(C)C)c(Cc2cc(C)cc(C)c2)n1
InChIKey: LLRHMUNEFHEADF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for enzymatic inhibitory activity against recombinant HIV reverse transcriptase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.54, ALogP 4.93, HBA 5, HBD 1, PSA 46.01, QED 0.46
Compound (SMILES): COc1ccc(N(CC(=O)O)C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)cc1
InChIKey: LIKAUMUNPLRPGQ-QHCPKHFHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.54, ALogP 3.84, HBA 6, HBD 3, PSA 139.39, QED 0.23
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)O
InChIKey: DQBCFGOJHKOPFY-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.46, ALogP 3.03, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: KYVOGHTUYMZJEE-CMOCDZPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.54, ALogP 3.56, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: XZOFDMDOSZTUKC-MLCQCVOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.57, ALogP 3.95, HBA 5, HBD 3, PSA 130.16, QED 0.28
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JHACRDJKRXAJTL-GSDHBNRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.6, ALogP 4.25, HBA 5, HBD 3, PSA 130.16, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Br)c1
InChIKey: GICAXMYITQGXAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.19, ALogP -0.29, HBA 5, HBD 4, PSA 138.59, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)c(Br)c1
InChIKey: WKIUNFYDIARYQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 846.53, ALogP -0.11, HBA 12, HBD 6, PSA 278.06, QED 0.09
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2CC2)s1
InChIKey: XUBZZUYYDOTEOD-FCQUAONHSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.53, ALogP 3.24, HBA 7, HBD 1, PSA 101.71, QED 0.5
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2)s1
InChIKey: MVKNZYAQWZIGTD-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.56, ALogP 4.14, HBA 7, HBD 1, PSA 101.71, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(F)c1
InChIKey: FBUPPVGGPZPNMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.29, ALogP -0.91, HBA 5, HBD 4, PSA 138.59, QED 0.54
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)[O-])CCC2)s1.[K+]
InChIKey: IYBVDYGNSNOZHQ-OQKDUQJOSA-M
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 501.57, ALogP 3.39, HBA 8, HBD 2, PSA 139.01, QED 0.4
Compound (SMILES): CCOC(=O)CCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: KGBZTVGRZPTUOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 624.7, ALogP 2.33, HBA 14, HBD 3, PSA 214.84, QED 0.11
Compound (SMILES): CCOC(=O)CCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: HPAONGVVQJFOPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 638.73, ALogP 2.72, HBA 14, HBD 3, PSA 214.84, QED 0.1
Compound (SMILES): Nc1nc(N)c2nc(CN(CCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: PFVCKANMRKIJMD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase
Measurement: Ki = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 526.51, ALogP 0.5, HBA 11, HBD 6, PSA 247.84, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CN(CCCCCC(=O)O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: ANKACAMUKGRCBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 554.56, ALogP 1.28, HBA 11, HBD 6, PSA 247.84, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: HIEWXRBBSWGWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.3, ALogP -1.3, HBA 8, HBD 5, PSA 227.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(I)c1
InChIKey: UDKQWUMBUGHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 471.23, ALogP -0.65, HBA 6, HBD 4, PSA 167.1, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)cc1Cl
InChIKey: NKSZINAVVZLLJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.82, ALogP -1.75, HBA 7, HBD 5, PSA 198.75, QED 0.35
Compound (SMILES): C[C@H]1c2c(ccc3c2[C@H](c2ccc(Cl)cc2)Oc2ccccc2-3)NC(C)(C)[C@@H]1O
InChIKey: NTYFVXJANQIJET-NGSRUVMCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.93, ALogP 6.16, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CCOC(=O)CCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCC)C(=O)OCC)cc1
InChIKey: DYJIJCAZTZVUEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.67, ALogP 1.94, HBA 14, HBD 3, PSA 214.84, QED 0.16
Compound (SMILES): CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: MLILORUFDVLTSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.37, ALogP 2.24, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(-c4ccccc4)ccc3o2)c1
InChIKey: VJZLOONGSYBCNR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 378.81, ALogP 5.99, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: RUEYZSNXUIKMJQ-HMAPJEAMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.47, ALogP 6.26, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: JZSQQWIXOHEGHQ-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.48, ALogP 7.08, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(I)c1
InChIKey: RHRCDSJEIBRFSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.19, ALogP -0.45, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)c(Cl)c1
InChIKey: ZWBNUROZPBZBOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.74, ALogP -0.4, HBA 5, HBD 4, PSA 138.59, QED 0.56
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(N)c1=O
InChIKey: ZUYYCXQRGBSHGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.26, ALogP -1.01, HBA 8, HBD 2, PSA 148.24, QED 0.32
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIKey: ZUKXIXVNPIDHHS-RFBIWTDZSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502, ALogP 4.8, HBA 7, HBD 1, PSA 101.71, QED 0.36
Compound (SMILES): C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)O)C2C(=O)CC2S1(=O)=O
InChIKey: LDDMNOXUAMVHDZ-WMUAKXSPSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.32, ALogP -1.29, HBA 8, HBD 2, PSA 145.24, QED 0.7
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)C2=C(C(=O)O)CCC2)s1
InChIKey: UFZKNCXXIFQTNB-QPLCGJKRSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 501.57, ALogP 3.39, HBA 8, HBD 2, PSA 139.01, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: DVZSSGATWOGFJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): COc1cccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: CBTBMXDDKMBGPY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 451.56, ALogP 6.38, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: AOABPBNIZWMCNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: NRXFSELYAGCFBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.54, ALogP -1.84, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCC(=O)O)c1
InChIKey: OQFDWUPIYVICLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCC(=O)O)c(Cl)c1Cl
InChIKey: WURWQHFWTUZOBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 435.27, ALogP -1.1, HBA 7, HBD 5, PSA 198.75, QED 0.36
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: ZORQOONYDJHKIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.99, ALogP -1.83, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: FHNZWFOGLWAHBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 565.53, ALogP -2.34, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: CPWCZAGTADVGTE-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.16, ALogP 4.98, HBA 4, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIKey: UFGQKCYKVGZBFQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.71, ALogP 5.35, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-PSLXWICFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: FZORYLRILGENBG-FATZIPQQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.46, ALogP 6.73, HBA 3, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-PSLXWICFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(C)=O)s1
InChIKey: XOVHMOJWLJDNSP-MRCUWXFGSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 405.49, ALogP 2.85, HBA 7, HBD 1, PSA 101.71, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: UXPSYGUJAVDXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.78, ALogP -0.6, HBA 6, HBD 4, PSA 167.1, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(F)c1
InChIKey: HWALVHHVRAIXJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 363.32, ALogP -1.12, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: XPBBBOAUIGIBER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 827.68, ALogP -3.07, HBA 14, HBD 8, PSA 379.92, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZMYFLSKLOJVQBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 636.66, ALogP -1.24, HBA 14, HBD 4, PSA 245.42, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: HVFXPRVDRFNNGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 592.6, ALogP -1.26, HBA 13, HBD 4, PSA 236.19, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: HZIBHMJTXCXCNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 542.55, ALogP -2.98, HBA 13, HBD 5, PSA 251.88, QED 0.09
Compound (SMILES): Cc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PGLBUHJZLUHDNP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.56, ALogP 6.68, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)O)cc1
InChIKey: UGNWWXDQKRKUHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCC(=O)O
InChIKey: WVHGVHPTPWFFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 287.3, ALogP -1.05, HBA 5, HBD 4, PSA 138.59, QED 0.53
Compound (SMILES): C[C@@H]1c2c(ccc3c2[C@H](c2ccc(Cl)cc2)Oc2ccccc2-3)NC(C)(C)[C@H]1O
InChIKey: NTYFVXJANQIJET-HMCSHOMXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.93, ALogP 6.16, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2C(c2ccc(Cl)cc2)Oc2ccccc2-3)N1
InChIKey: DITXHXHXUDEFMA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.88, ALogP 6.71, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: MYOVPAUHWKYTTH-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.75, ALogP 4.42, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JTHIYDNBNYRAEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.52, ALogP 1.82, HBA 10, HBD 3, PSA 166.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: WBHQSNZTNHUEAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(N)cc3)n2C)n(CCC)c1=O
InChIKey: HKELGASCWOXSKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 1.97, HBA 7, HBD 1, PSA 87.84, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: JBRUCLKAHIYELE-IMJJTQAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.46, ALogP 1.26, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)C(C)(C)C(=O)NO
InChIKey: FOCKEUBBGLJYBX-HOTGVXAUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.49, ALogP 1.65, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccncc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JDPWNPWAQWVCNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.5, ALogP 1.52, HBA 10, HBD 2, PSA 141.72, QED 0.38
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NCC2CCC2)c(N)c1=O
InChIKey: OELZFXTXLBIKDS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 448.55, ALogP 0.42, HBA 8, HBD 4, PSA 162.2, QED 0.45
Compound (SMILES): O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: LJYGXPCCGGSATE-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 286.33, ALogP 0.97, HBA 4, HBD 2, PSA 72.94, QED 0.36
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: FSZCRDFBHYDYEK-YSPTWPDASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 760.89, ALogP 1.67, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CCCCC2)c(N)c1=O
InChIKey: UUJINLCQAWPDGL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.56, ALogP 1.45, HBA 8, HBD 3, PSA 150.17, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc([C@@H]3CN4CCC[C@H]4c4ccccc43)cc2)cc1
InChIKey: TZGYXJGJLVOBLN-DQEYMECFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.52, ALogP 5.62, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: IEUDFLVLULWXJM-BJKOFHAPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.5, ALogP 5.61, HBA 2, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: FIVXECIRGRXOPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 649.73, ALogP 4.55, HBA 7, HBD 3, PSA 148.57, QED 0.27
Compound (SMILES): Cc1cc2c(cc1/C=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: VQEXOOIXMOCCAE-DHZHZOJOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.49, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): c1ccc([C@H]2CN3CCCC[C@H]3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-MOPGFXCFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NC2CCC2)c(N)c1=O
InChIKey: RAJYQBFEAGRQII-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.52, ALogP 0.17, HBA 8, HBD 4, PSA 162.2, QED 0.48
Compound (SMILES): Cn1nc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1N
InChIKey: JFGTWQYXXFIVLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.27, ALogP -1.06, HBA 8, HBD 2, PSA 116.52, QED 0.59
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)NC2CC2)c(N)c1=O
InChIKey: GXCPGNKYKIIPOI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.5, ALogP -0.22, HBA 8, HBD 4, PSA 162.2, QED 0.48
Compound (SMILES): Cc1cccc(Cc2nc(SC3CCCCC3)nc(O)c2C)c1
InChIKey: FAIQNYLRNIRKSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.48, ALogP 4.81, HBA 4, HBD 1, PSA 46.01, QED 0.82