lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIKey: ISFJKIAUJZLAIF-RQNVWYSMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 555.65, ALogP 1.41, HBA 7, HBD 3, PSA 128.64, QED 0.35
Compound (SMILES): O=S1(=O)N(Cc2cccc(CCO)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(CCO)c1
InChIKey: HOSLSXONLCDFQY-CLLHQPRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 662.81, ALogP 2.94, HBA 8, HBD 4, PSA 140, QED 0.16
Compound (SMILES): CC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1
InChIKey: SSKLZXDOGDJZRC-CLLHQPRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 658.77, ALogP 4.27, HBA 8, HBD 2, PSA 133.68, QED 0.22
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BZHUTTKEDGUJII-WKEQUWASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 656.83, ALogP 5.59, HBA 7, HBD 2, PSA 99.54, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1
InChIKey: SQYQMSXWYITDJM-WKEQUWASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 656.83, ALogP 5.59, HBA 7, HBD 2, PSA 99.54, QED 0.19
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O)Nc1nccs1
InChIKey: FXKDNYVQGLYSRE-HFEYRCFBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 624.74, ALogP 2.76, HBA 9, HBD 3, PSA 141.53, QED 0.23
Compound (SMILES): COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
InChIKey: ZMJUWFXCWLDAKQ-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 662.76, ALogP 3.15, HBA 9, HBD 3, PSA 146.07, QED 0.19
Compound (SMILES): CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIKey: JGESUXRXNORBLL-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 498.6, ALogP 2.3, HBA 6, HBD 2, PSA 99.54, QED 0.49
Compound (SMILES): O=C(CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(CC(=O)Nc2nccs2)S1(=O)=O)Nc1nccs1
InChIKey: FEESVQMWSQCTLV-CNXCYTMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 674.78, ALogP 1.66, HBA 12, HBD 4, PSA 183.52, QED 0.17
Compound (SMILES): CNC(=O)c1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1
InChIKey: JXCRNYYHOBWABD-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 688.8, ALogP 2.59, HBA 8, HBD 4, PSA 157.74, QED 0.18
Compound (SMILES): O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BLJAEJBFZWHGMO-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=S1(=O)N(Cc2cccc(-c3cccs3)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(-c2cccs2)c1
InChIKey: BFCBBDDJOYSCOW-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): O=S1(=O)N(Cc2ccc(CO)cc2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AWUYZKRFZVNVEM-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 634.75, ALogP 2.85, HBA 8, HBD 4, PSA 140, QED 0.19
Compound (SMILES): COC(Cc1cccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3cccc(CC(OC)OC)c3)S2(=O)=O)c1)OC
InChIKey: OPGMBBOOHWIFIQ-JEGXQRANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 750.91, ALogP 4.19, HBA 10, HBD 2, PSA 136.46, QED 0.14
Compound (SMILES): CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(C)S1(=O)=O
InChIKey: QLCXYAHOWGNDHH-VNTMZGSJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.5, ALogP 0.73, HBA 6, HBD 2, PSA 99.54, QED 0.71
Compound (SMILES): CNC(=O)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N(CC(=O)NC)S1(=O)=O
InChIKey: XMBUPTFPXOMFLK-UWXQAFAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.61, ALogP -1.04, HBA 8, HBD 4, PSA 157.74, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(C(=O)OC)cc3)S2(=O)=O)cc1
InChIKey: JBZIZENFALHCSQ-PSWJWLENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 690.77, ALogP 3.44, HBA 10, HBD 2, PSA 152.14, QED 0.21
Compound (SMILES): O=S1(=O)N(Cc2cccc(I)c2)[C@@H](COc2ccccc2)[C@@H](O)[C@H](O)[C@H](COc2ccccc2)N1Cc1cccc(I)c1
InChIKey: UZQKURFZWNWDNX-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 826.49, ALogP 5.08, HBA 6, HBD 2, PSA 99.54, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-ODHRJBFFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HFVDYVQLASNLPU-YCUONVSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1126.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZWVZXPFUQHTUKV-SZQHDTAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro antioxycic activity with out Mg2+.
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1075.33
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-ZAQKXIPWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1136.41
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-ZTYVOHGWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Compound was evaluated for the anti-vasopressor activity at V1a receptor.. 
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1151.38
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KBZOIRJILGZLEJ-YHFUGHBPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for the oxytocic activity with out Mg2+.
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1084.25
Compound (SMILES): CN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: IJPOCNNFPYKTHF-PDBPWWFNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1151.38
Compound (SMILES): CCN1C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: WRLMWYFBMVMVFC-PKHBWAHDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1136.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-MJQIKENPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1092.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEIVHZFHJGKMRY-JTFGDAGXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro anti-oxytocic activity with out Mg2+.
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1075.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: OKLLEUZELZAWAK-LUCXWYPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 686.81, ALogP 1.12, HBA 10, HBD 6, PSA 164.06, QED 0.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: MJOCGEXOFUSVFI-NONKYBIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1029.12
Compound (SMILES): O=C(CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DRILWGIBBBJTRW-HFKKUJIFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 766.94, ALogP 2.68, HBA 10, HBD 6, PSA 164.06, QED 0.22
Compound (SMILES): O=C(CCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQVPPJLZOSQCEL-ZGEYVBPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 995.14, ALogP -0.86, HBA 14, HBD 10, PSA 280.46, QED 0.09
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: OTMKLHUGNDKIGO-RNVSZQATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 915.01, ALogP -2.42, HBA 14, HBD 10, PSA 280.46, QED 0.1
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@H]2CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5
InChIKey: RCPCDUXOVQUCRE-KKQGWIDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 800.91, ALogP -0.65, HBA 12, HBD 8, PSA 222.26, QED 0.16
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: OKLLEUZELZAWAK-NEAPMADJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 686.81, ALogP 1.12, HBA 10, HBD 6, PSA 164.06, QED 0.27
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: RCPCDUXOVQUCRE-POQSWIGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 800.91, ALogP -0.65, HBA 12, HBD 8, PSA 222.26, QED 0.16
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: OTMKLHUGNDKIGO-JVQCECJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 915.01, ALogP -2.42, HBA 14, HBD 10, PSA 280.46, QED 0.1
Compound (SMILES): O=C(CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: UDHTWZXFBYIWTM-XOOJMYLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1109.25
Compound (SMILES): O=C(CCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QPJFKKPNQYPLLJ-ZYZKUBIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 881.04, ALogP 0.91, HBA 12, HBD 8, PSA 222.26, QED 0.14
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: WZKKHNQPRSDJFT-UPQOXJCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.41, ALogP 0.68, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
InChIKey: MJOCGEXOFUSVFI-JUMBBZLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1029.12
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)c1ccccc1
InChIKey: KQOGXWBCCJACKE-MQPZTCMQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.63, ALogP 1.32, HBA 7, HBD 7, PSA 142.28, QED 0.15
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)c1ccccc1
InChIKey: KQOGXWBCCJACKE-WJDCKNSJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.63, ALogP 1.32, HBA 7, HBD 7, PSA 142.28, QED 0.15
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)c1ccccc1
InChIKey: KQOGXWBCCJACKE-VPHMCOHJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.63, ALogP 1.32, HBA 7, HBD 7, PSA 142.28, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-JIFWBGJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 0.484 nM (pChEMBL 9.3100004196167)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)NCc1ccccn1
InChIKey: OVKZZORWZVETJL-IMCABRTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.87, ALogP 1.12, HBA 9, HBD 8, PSA 218.66, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)NCc1ccccn1
InChIKey: UBSOHDSAEHUAAU-IMCABRTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 684.88, ALogP 1.09, HBA 9, HBD 8, PSA 224.45, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
InChIKey: MULWYLFLHDMZRF-OVUDBSIZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 761.96, ALogP 3.21, HBA 9, HBD 7, PSA 207.66, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-BVOSQWGASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
InChIKey: IDJURXHCQDOVHQ-TZNNLCDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 721.9, ALogP 2.28, HBA 9, HBD 7, PSA 207.66, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-AXJWQVSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: ZTKCGLWIXHAITR-SWOXRYOTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 1.799 nM (pChEMBL 8.739999771118164)
Descriptors: MW 812.02, ALogP 4.36, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: NCMSBBJAYJSYTD-LDGAXEPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 826.05, ALogP 4.75, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DYWBWSJBISEHHW-NOWVBTSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11994.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 764.88, ALogP -2.96, HBA 11, HBD 11, PSA 335.46, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: VZTWVLFUCLYKNM-KPUPSICRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 821.03, ALogP 2.97, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)C(O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: VFXBGUYEVNSPLY-ZFSNAGLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 15.74 nM (pChEMBL 7.800000190734863)
Descriptors: MW 785.99, ALogP 3.83, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-RAJLFYKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)C(O)(S)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: JVLYMXJLVGTNNY-NXMHNROOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 1124.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 867.13, ALogP 3.6, HBA 11, HBD 9, PSA 236.76, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC1CCCCC1)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: MMGGUUOPNIBHJV-SGUNPGCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 58.48 nM (pChEMBL 7.230000019073486)
Descriptors: MW 866.12, ALogP 5.68, HBA 9, HBD 7, PSA 207.66, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-ZMZRWOCDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 62.95 nM (pChEMBL 7.199999809265137)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-LGNPKSKSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: WYFXWUPYXCJJHI-OSKCZLPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 771.96, ALogP 3.44, HBA 9, HBD 7, PSA 207.66, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
InChIKey: MULWYLFLHDMZRF-RJENMRGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 4.498 nM (pChEMBL 8.350000381469727)
Descriptors: MW 761.96, ALogP 3.21, HBA 9, HBD 7, PSA 207.66, QED 0.08
Compound (SMILES): CC[C@H](C)CNC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PIKMEJCYGLUULJ-BKHOJQOJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 809.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 700.92, ALogP 3.26, HBA 8, HBD 7, PSA 194.77, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1
InChIKey: XDZSTXSEHUPGAN-VIOPBOSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 608.74, ALogP 1.75, HBA 8, HBD 6, PSA 178.56, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)NCc1ccccn1
InChIKey: UBSOHDSAEHUAAU-MTYIGEEXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 24.77 nM (pChEMBL 7.610000133514404)
Descriptors: MW 684.88, ALogP 1.09, HBA 9, HBD 8, PSA 224.45, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)NCc1ccccn1
InChIKey: OVKZZORWZVETJL-MTYIGEEXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 8.995 nM (pChEMBL 8.050000190734863)
Descriptors: MW 685.87, ALogP 1.12, HBA 9, HBD 8, PSA 218.66, QED 0.11
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(C)C
InChIKey: FMIUAZWGOLVUSE-QTRQOAAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 65.01 nM (pChEMBL 7.190000057220459)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)CNC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1
InChIKey: IYAOYLDRMGPGCP-HWDFGFKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 809.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.6, ALogP 1.67, HBA 6, HBD 5, PSA 136.57, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIKey: IICLZMOHJDDWOT-YUGXLDDKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 849.18 nM (pChEMBL 6.070000171661377)
Descriptors: MW 718.89, ALogP 1.15, HBA 10, HBD 6, PSA 218.49, QED 0.12
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(C)C
InChIKey: FMIUAZWGOLVUSE-XNMCRROZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 3.396 nM (pChEMBL 8.470000267028809)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: LSUCVQHOHPYEHY-LJWNLINESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.72, ALogP 2.1, HBA 8, HBD 4, PSA 163.95, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: BTFJKHJHNJRRIB-LXISIKBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 26.98 nM (pChEMBL 7.570000171661377)
Descriptors: MW 854.02, ALogP 4.22, HBA 9, HBD 7, PSA 207.66, QED 0.05
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
InChIKey: IFIFFBWHLKGTMO-YULQFQDUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.56, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: AJLFOPYRIVGYMJ-KDPPNUJGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: XKIUNKMRICVREO-UQIIZPHYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.63, ALogP 4.59, HBA 7, HBD 1, PSA 107.77, QED 0.14
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CC2N=C(c3ccccc3F)c3ccccc3NC2=O)c2ccccc21
InChIKey: BSXZEHXTYSTKIC-SLMGNQKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.72, ALogP 6.44, HBA 5, HBD 2, PSA 100.1, QED 0.33
Compound (SMILES): C[C@@H](CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: XXVGIEKADYFHOF-WHFBIAKZSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 195.16, ALogP 0.28, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CSc1ccc([C@@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIKey: DINDRDOFKXNRRM-JIDHJSLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 481.64, ALogP 4.89, HBA 6, HBD 1, PSA 71, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: OREKERSNHHDONJ-HSZRJFAPSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): CC#CCOc1ccc([S@+]([O-])[C@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-OSPHWJPCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): C/C(=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: USBHSZPRMPADOE-VEILYXNESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): Cc1cc2c(cc1/C(=N\O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: OXAZRRUBZWFVQY-JGCGQSQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 678.8, ALogP 8.05, HBA 8, HBD 3, PSA 125.82, QED 0.21
Compound (SMILES): Cc1cc(SC2=C(O)O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: JSCJCOOISNDDDT-JGCGQSQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 662.8, ALogP 8.34, HBA 7, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1.[Br-].[Br-]
InChIKey: VKJNFFPFNCICIS-BXUMZBQISA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 696.98, ALogP 8.79, HBA 2, HBD 0, PSA 40.62, QED 0.08
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@H]1C2
InChIKey: YVMTWTZIAIUURI-VQSNLYSRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC=C2c1c[nH]cn1
InChIKey: JIJRXPOQLAUOTO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.36, ALogP 2.16, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
InChIKey: KMIWCPRVDHQNGQ-XPTOATBXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human renal renin using radioimmunoassay for angiotensin I production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 615.86, ALogP 5.04, HBA 6, HBD 5, PSA 136.99, QED 0.17
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: FDUNDKKQZVRPOM-KYLFUZKPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O
InChIKey: YTQUHORAJYMUKY-SUMWQHHRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC[C@H](C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: KGNPNVWVGXSHJT-YFKPBYRVSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.8, ALogP 2.26, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccc(C2=NO[C@H](C(=O)NO)C2)cc1
InChIKey: AIMYOUULBOTGGX-JTQLQIEISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 236.23, ALogP 0.69, HBA 5, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VCUZTXVGZJEHOU-GSDHBNRESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 666.73, ALogP 2.24, HBA 8, HBD 7, PSA 231.04, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@H]12
InChIKey: ZILYTDLSNXITMI-HPUNYJORSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-GIIILEAUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CCOC(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-DVVUODLYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant (Competitive) against alpha-L-Fucosidase from Bovine epididymis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-KGYLQXTDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitor concentration against alpha-L-Fucosidase from Bovine epididymis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): C[C@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: SRMSQPPXSZMISX-OAQYLSRUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.18, ALogP 8.46, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YCKBNQNSQUFGRQ-ZBIBTHCISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 457.66, ALogP 4.14, HBA 4, HBD 3, PSA 81, QED 0.59
Compound (SMILES): O=C(O)CN1CCCCC[C@@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: SLHZGQUSIZGOKT-HZPDHXFCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration (isomer B) against Angiotensin I converting enzyme
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.43, ALogP 1.52, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CC[C@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(N)c4c(cc3nc1-2)OCO4.[Na+]
InChIKey: OCQWLIIGGNGFFX-ZMBIFBSDSA-M
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.4, ALogP 0.91, HBA 9, HBD 4, PSA 157.13, QED 0.35
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c4c(cc3nc2-1)OCO4
InChIKey: IUEWJJAAIDMQGL-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.38, ALogP 1.39, HBA 9, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@H](C)c2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FQFBNLDALWFUQC-TWLZWWIMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1038.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)c1ccccc1
InChIKey: YWFIQEKJSAXXQX-FCXWDJJYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1678.94
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77