lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC2CC[C@@H](OCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: JJHDWXSGTNAYDL-LZBANZJXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 336.48, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(F)c2)c(O)c(=O)n1C
InChIKey: SUEFDYUGZWEWHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.38, ALogP 0.7, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)c2nc(C3COCCN3C)n(C)c(=O)c2O)ccc1F
InChIKey: ZLEJGMIGIZTIGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.42, ALogP 0.87, HBA 7, HBD 2, PSA 96.69, QED 0.8
Compound (SMILES): CCCCN1CC2CCC(OCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: BAWRLAUIQOALAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.56, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C
InChIKey: XUQLPYKTRJNHSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.83, ALogP 1.21, HBA 7, HBD 2, PSA 96.69, QED 0.79
Compound (SMILES): c1ccc(CCN2CC3CCC(OCc4ccccc4)C2CN3Cc2ccccc2)cc1
InChIKey: ZAHVVNIZJLWYRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 426.6, ALogP 5.16, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)c(Br)c2)c(O)c(=O)n1C
InChIKey: RJERBALBBSBKNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.28, ALogP 1.32, HBA 7, HBD 2, PSA 96.69, QED 0.72
Compound (SMILES): COC1(OC)CCC2CN(C)C1CN2Cc1ccccc1
InChIKey: DYQCCDJANMOVRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.41, ALogP 1.95, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-NIKGAXFTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc2c3c(ccc12)CCNC3
InChIKey: AQGRGHFKPGGMDL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.25, ALogP 2.39, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc2c3c(ccc12)CCNC3
InChIKey: PZCKZAJGPVFUOV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 262.33, ALogP 1.13, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): COc1cccc2c3c(ccc12)CCNC3
InChIKey: MWHVAGSUDGEENC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 213.28, ALogP 2.49, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Oc1cccc2c3c(ccc12)CCNC3
InChIKey: KZMSJABXBDWWED-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 199.25, ALogP 2.19, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): N#Cc1cccc2c3c(ccc12)CCNC3
InChIKey: GDCPLILTPUVNOR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 208.26, ALogP 2.36, HBA 2, HBD 1, PSA 35.82, QED 0.72
Compound (SMILES): Brc1cccc2c3c(ccc12)CCNC3
InChIKey: ISDIYTBTLACUOI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 262.15, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: IEBSBPORJZXBGY-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 701.23, ALogP 2.16, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: QKBVJESURFKHSK-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 666.78, ALogP 1.5, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: GDPQVNYUWUCSIG-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 758.28, ALogP 1.27, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OEGSFHSEWVWDGF-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to mu opioid receptor in rat brain synaptosome membrane by radioligand binding assay
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 723.84, ALogP 0.62, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based concurrent assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)[nH]1
InChIKey: FIEYHAAMDAPVCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@](N)(C1)/C2=C/CO
InChIKey: JNMUAFHKBRVTFG-FSKXRIKSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 258.32, ALogP 0.97, HBA 3, HBD 3, PSA 79.11, QED 0.66
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCC[C@@H](O)[C@H]23
InChIKey: RGJUWLMFRYLAOJ-UXVLEFJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.35, ALogP 1.06, HBA 3, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](CC2=[N+]([O-])CCCC2)[C@@H]2CCCN[C@H]2C1
InChIKey: LOKZTKJBSRMBJH-SDADXPQNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.41, ALogP 2.93, HBA 2, HBD 1, PSA 38.1, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: XQLFFBBUZVZMLU-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)c1ccc(/C=C/C(=O)NO)cc1)n2S(=O)(=O)c1ccccc1
InChIKey: PVOLSYYFYOKMFA-NTEUORMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c1)NO
InChIKey: QCVDWHATVSTEHA-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: PMROMFBTYNBPHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Cc1cccc2sc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIKey: DTZWTHQTRJTLDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: YAQJDQSFMATAHT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 489.81, ALogP 7.67, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN(C)Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIKey: GUWHVNCCIYIYIP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.44, ALogP 6.77, HBA 4, HBD 2, PSA 61.44, QED 0.31
Compound (SMILES): CN(C)Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIKey: MQKQSGLRSREOQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.88, ALogP 7.43, HBA 4, HBD 2, PSA 61.44, QED 0.27
Compound (SMILES): CN1CCN(Cc2c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc3ccccc23)CC1
InChIKey: VCMKFROKSDQHLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.52, ALogP 6.46, HBA 5, HBD 2, PSA 64.68, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIKey: PHYGKMMNCNPGMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 587.96, ALogP 7.11, HBA 5, HBD 2, PSA 64.68, QED 0.25
Compound (SMILES): O=C(O)CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIKey: HJYCQWMDGTUWII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 631.97, ALogP 6.57, HBA 6, HBD 3, PSA 101.98, QED 0.2
Compound (SMILES): Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: YXKVUHJYIPCGRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.75, ALogP 6.52, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)s1
InChIKey: BQBNVFZMPTVXJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.75, ALogP 6.52, HBA 3, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CN1CCN(Cc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)s2)CC1
InChIKey: RAJDVLCJFXQAIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 537.9, ALogP 5.96, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCOCC2)c1Cl
InChIKey: RBGVIOAFMJAATH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.86, ALogP 6.05, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc(CN2CCOCC2)cc1Cl
InChIKey: QOHWJHLSEMXCMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.86, ALogP 6.05, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIKey: URIZEPZRDZSTNX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc(Cn2ccnc2)cc1Cl
InChIKey: NYTXQSBCDGIIBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(Cl)c1CN1CCN(C)CC1
InChIKey: INKAAAVRNUCZBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.93, ALogP 6.27, HBA 5, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): Cc1c(CN2CCN(C)CC2)sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: XNZLOUVGIOARBF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 551.93, ALogP 6.27, HBA 5, HBD 2, PSA 64.68, QED 0.38
Compound (SMILES): CCCNCc1sc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c(Cl)c1CNCCC
InChIKey: FWTSOYMNLPZPPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 567.97, ALogP 7.21, HBA 5, HBD 4, PSA 82.26, QED 0.17
Compound (SMILES): CCCN1CC2SC(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)=C(Cl)C2C1
InChIKey: PWXYVVOGSGGNIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 510.87, ALogP 6.09, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: URWOFVWFYVNSPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.93, ALogP 6.35, HBA 5, HBD 2, PSA 64.68, QED 0.36
Compound (SMILES): CC(=O)N1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: PRXYXBVCYQVJNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.91, ALogP 5.88, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CCSCC2)c1Cl
InChIKey: KHLOTGYYBBYMIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 540.93, ALogP 6.76, HBA 5, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): O=C(O)COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: HGZGMSVCFBWKLH-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 238.19, ALogP 0.74, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: ADSZIGUFCCRNIO-DUXPYHPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H1N1 A/duck/China/QJ/01 neuraminidase N1 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.21, ALogP 0.31, HBA 4, HBD 4, PSA 106.86, QED 0.45
Compound (SMILES): CCOC(=O)CN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: UPQXHLVWWXCGHX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 554.88, ALogP 6.21, HBA 6, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CN(CCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: QNIUXBDPJGNTPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.85, ALogP 5.64, HBA 5, HBD 3, PSA 81.67, QED 0.36
Compound (SMILES): CN(Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl)CC(O)CO
InChIKey: FLTXDVPKENYNGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 542.87, ALogP 5, HBA 6, HBD 4, PSA 101.9, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccccc1)C(=O)O
InChIKey: QPJDGIIOGMCKTH-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCOCCO)c1Cl
InChIKey: UXFYQNNDCOYLRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 542.87, ALogP 5.31, HBA 6, HBD 4, PSA 99.69, QED 0.25
Compound (SMILES): CN(CCOCCO)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: NBZNHZFHLOUBNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 556.9, ALogP 5.65, HBA 6, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): CN(C)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: QDKKSLVXVLBPRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 539.92, ALogP 6.21, HBA 5, HBD 2, PSA 64.68, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GPZFXSWMDFBRGS-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.33, ALogP 1.33, HBA 6, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): CCN(CC)CCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: YPBQWYRTPLXSAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 567.97, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): CN(C)CCCN(C)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: FWUDCJIXDFNQNS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.94, ALogP 6.6, HBA 5, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)c2cc3ccccc3[nH]2)cc1)NO
InChIKey: NEYSDBMEBBZZNO-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 306.32, ALogP 2.92, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): CN(CCN1CCCC1)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: FNZSBRAEFDXJOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 565.95, ALogP 6.74, HBA 5, HBD 2, PSA 64.68, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCCn2ccnc2)c1Cl
InChIKey: SGUFDEKHCMVEHV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 562.91, ALogP 6.59, HBA 6, HBD 3, PSA 88.05, QED 0.19
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccc(/C=C/C(=O)NO)cc3)cc2c1
InChIKey: VIWQULSIZOOSTF-RUDMXATFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 336.35, ALogP 2.93, HBA 4, HBD 3, PSA 91.42, QED 0.29
Compound (SMILES): CN1CCC(N(C)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIKey: IFLAFCATJQGCIF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 565.95, ALogP 6.74, HBA 5, HBD 2, PSA 64.68, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO
InChIKey: YONXIFHNDNWCKF-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 306.32, ALogP 2.92, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MKAUGKLCEXBZIA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 1.29, HBA 8, HBD 1, PSA 75.64, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cccn2)c1Cl
InChIKey: NYUCYTUIRJYMRW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.81, ALogP 6.46, HBA 5, HBD 2, PSA 76.02, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cncn2)c1Cl
InChIKey: AYGOWKYTIJMKLX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnn2)c1Cl
InChIKey: SGFUHAVCRILDAM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FIAWYVPXQKODAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.48, ALogP -0.06, HBA 10, HBD 2, PSA 135.8, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2nccn2)c1Cl
InChIKey: WKQORDONQMBRAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 506.8, ALogP 5.85, HBA 6, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cnnn2)c1Cl
InChIKey: XAUOSNVKTOUKQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 507.79, ALogP 5.25, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: PSIQMQNWGNILFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.43, ALogP 1.3, HBA 9, HBD 1, PSA 84.87, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ncnn2)c1Cl
InChIKey: UJXMNNKAKLLGON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.79, ALogP 5.25, HBA 7, HBD 2, PSA 101.8, QED 0.37
Compound (SMILES): c1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: QNWZQLGRNOWGTN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.43, ALogP 1.16, HBA 8, HBD 1, PSA 75.64, QED 0.86
Compound (SMILES): CSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: HJPGTJZRQOHFSA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 485.85, ALogP 7.08, HBA 4, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C[S+]([O-])Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: ZVZCIGHYDQHRNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 501.84, ALogP 6.09, HBA 4, HBD 2, PSA 81.26, QED 0.4
Compound (SMILES): CS(=O)(=O)Cc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: ZOHDIPRPSVMPAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.84, ALogP 5.76, HBA 5, HBD 2, PSA 92.34, QED 0.43
Compound (SMILES): CN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: STGQYQZIWLRALS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.94, ALogP 7.01, HBA 5, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): COCCOCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: GAIANRODMUVKOQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.83, ALogP 6.38, HBA 5, HBD 2, PSA 76.66, QED 0.33
Compound (SMILES): COCCOCCOCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: OWASSQDGIGRWRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 557.88, ALogP 6.39, HBA 6, HBD 2, PSA 85.89, QED 0.25
Compound (SMILES): CC1(C)OCC(COCc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)O1
InChIKey: YZZCILQJYSWGRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.89, ALogP 6.88, HBA 6, HBD 2, PSA 85.89, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(COCC(O)CO)c1Cl
InChIKey: FLEZEQUDLQLWHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a after 10 mins
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 529.83, ALogP 5.08, HBA 6, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-XAKUNQSDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: HZLORASHKAHONJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 427.49, ALogP 1.84, HBA 9, HBD 3, PSA 135.36, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)c2cc3ccccc3o2)cc1)NO
InChIKey: HAPQSKGIJIRDJS-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: UCEVYDVOUKTNMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by HTRF assay in presence of ATP
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO
InChIKey: KMVDSQMVUNRCNZ-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1)NO
InChIKey: QDGMLNPUKKIWDJ-WYMLVPIESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.48, ALogP 3.63, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): OCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: VBWTXRISKRSIFJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.37, ALogP 2.76, HBA 7, HBD 4, PSA 94.99, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc3c(=O)nc(N4CCOCC4)oc3c2)CC1
InChIKey: BDFPELHCCPJTFK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.44, ALogP 0.65, HBA 8, HBD 0, PSA 71.28, QED 0.76
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3n2S(=O)(=O)c2ccccc2)c1
InChIKey: MVZPDGKOMFMAJV-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc2[nH]c(C(=O)c3ccccc3)cc2c1)NO
InChIKey: YEISVPJANGFNKA-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.32, ALogP 2.92, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: GIEXDNCJZGFTFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by HTRF assay in presence of ATP
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 0.96, HBA 8, HBD 0, PSA 71.28, QED 0.75
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3[nH]2)c1
InChIKey: YJVDUYBZAHCCAV-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.35, ALogP 2.93, HBA 4, HBD 3, PSA 91.42, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc2oc(C(=O)c3ccccc3)cc2c1)NO
InChIKey: IYKUIYDNZXFWIV-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3o2)c1
InChIKey: JDFCMTMEFASINY-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 337.33, ALogP 3.19, HBA 5, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): COc1cc(C(=O)c2cc3cc(/C=C/C(=O)NO)ccc3o2)cc(OC)c1OC
InChIKey: NMHHZFLDXBTGRJ-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.38, ALogP 3.21, HBA 7, HBD 2, PSA 107.23, QED 0.27
Compound (SMILES): Cc1ccnc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: DTANQDSROUTHIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rC.dG template
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.48, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): Cc1cccc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)n1
InChIKey: WALLGOIBLNJRNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rC.dG template
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.48, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.82
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity at HIV1 non-nucleoside reverse transcriptase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CS[C@@H]2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-JCFBCRGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase after 30 mins
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 280 nm after 2 hrs by spectrofluorimetric analysis
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3CO)ccc2c1
InChIKey: ZBRRPVMZGLQWQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 288.31, ALogP 0.91, HBA 6, HBD 2, PSA 91.53, QED 0.64
Compound (SMILES): COCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: BJHIWGNEPRZKSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 302.33, ALogP 1.57, HBA 6, HBD 1, PSA 80.53, QED 0.68
Compound (SMILES): CCOCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: KHDNNQOGBMUXCB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 316.36, ALogP 1.96, HBA 6, HBD 1, PSA 80.53, QED 0.67
Compound (SMILES): CCCOCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: FBUYUMZYGKPLNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 330.39, ALogP 2.35, HBA 6, HBD 1, PSA 80.53, QED 0.5
Compound (SMILES): CCCCOCC1CNCCN1c1ccc2cc([N+](=O)[O-])ccc2n1
InChIKey: GEQKIQSZSGEDDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat SERT
Measurement: Ki = 15.36 nM (pChEMBL 7.809999942779541)
Descriptors: MW 344.42, ALogP 2.74, HBA 6, HBD 1, PSA 80.53, QED 0.47
Compound (SMILES): CC1(C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: SVRROAFHVMFZDD-YJNJIKGQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 568.63, ALogP 4.35, HBA 7, HBD 0, PSA 94.61, QED 0.28
Compound (SMILES): CC1(C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: SNKFDMOTHXLZRN-NIGAPBQJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 552.58, ALogP 3.45, HBA 7, HBD 0, PSA 102.45, QED 0.24
Compound (SMILES): CC(=O)NC1C(=O)N(C(C(=O)OCc2ccccc2)C2(C)OCCO2)[C@@H]1/C=C/c1ccccc1
InChIKey: QMRJUPVBBVCCGS-QZKRQQONSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.52, ALogP 2.29, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): CC1(C(C(=O)OCc2ccccc2)N2C(=O)C(NC(=O)Nc3ccccc3)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: RTCWGGHQOHWYBD-JDPHRABGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.6, ALogP 3.98, HBA 6, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): CC1(C(C(=O)OCc2ccccc2)N2C(=O)C(N)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: QVDVNKDWZYLKTE-BBSUEQNJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.48, ALogP 2.11, HBA 6, HBD 1, PSA 91.09, QED 0.54
Compound (SMILES): CC1(C(C(=O)OCc2ccccc2)N2C(=O)C(C)(C)[C@H]2/C=C/c2ccccc2)OCCO1
InChIKey: MEDNQSZRVPCKGQ-CGDPHDHOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.52, ALogP 3.81, HBA 5, HBD 0, PSA 65.07, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=O
InChIKey: RZTNSTUPWUPLQQ-IZCSPVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.53, ALogP 2.69, HBA 7, HBD 0, PSA 110.29, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccco1
InChIKey: GYFUSYNAMZADQL-NCZCSNCQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.62, ALogP 4.79, HBA 7, HBD 0, PSA 106.36, QED 0.21
Compound (SMILES): CC(C)(C)C(=O)C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1
InChIKey: NSJCFSLQMAPYHU-HFVNIMEJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 568.67, ALogP 5.12, HBA 6, HBD 0, PSA 93.22, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)C(C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: BSBZSBHZLZTQGT-PTTXETFJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.65, ALogP 5.2, HBA 6, HBD 0, PSA 93.22, QED 0.2
Compound (SMILES): O=C(OCc1ccccc1)C(C(=O)c1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: FTQVBGJEUGWYCN-KUBDNMKFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 586.64, ALogP 5.47, HBA 6, HBD 0, PSA 93.22, QED 0.11
Compound (SMILES): O=C(CN1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)OCc1ccccc1
InChIKey: SARCAGJNWLKRTO-KMUTWGJZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.54, ALogP 4.22, HBA 5, HBD 0, PSA 76.15, QED 0.36