lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCCC1
InChIKey: FMUTWHMNPWFQOH-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.55, ALogP 2.28, HBA 5, HBD 5, PSA 115.73, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC2CCC1C2
InChIKey: DLLWEEYOIQTAHB-PIUDKDNESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Evaluation of in vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.56, ALogP 2.13, HBA 5, HBD 5, PSA 115.73, QED 0.4
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: VSZYSMUDXDGEGR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.39, ALogP 2.81, HBA 10, HBD 2, PSA 181.99, QED 0.26
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1
InChIKey: NZNHOVBNJSAOSZ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.39, ALogP 2.91, HBA 8, HBD 2, PSA 138.85, QED 0.3
Compound (SMILES): O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NO
InChIKey: JYOFQXAIOLYTQD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 290.32, ALogP 1.74, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VZUHPBSTYDQEJX-XDIMERGTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.54, ALogP 2.32, HBA 5, HBD 1, PSA 61.36, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2cccc(F)n2)CC1
InChIKey: KHZLZXSGRGLSSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 410.32, ALogP 4.21, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1Cl
InChIKey: AVMVSXLWQSNQCT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 621.16, ALogP 5.17, HBA 9, HBD 1, PSA 113.68, QED 0.24
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1cccc(F)c1
InChIKey: YZNZHLMDAWPVNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 604.71, ALogP 4.65, HBA 9, HBD 1, PSA 113.68, QED 0.26
Compound (SMILES): COc1ccc(COc2ccc3c(c2)OCC3N(O)C(N)=O)cc1
InChIKey: QJENDJWEDDRVMP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.34, ALogP 2.48, HBA 5, HBD 2, PSA 94.25, QED 0.65
Compound (SMILES): Cc1cn2c(NC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)nc(-c3ccccc3)nc2n1
InChIKey: NFKOJNZWQBLXTJ-JUULQMJNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.48, ALogP 4.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cn2c(NCc3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: YDAFKIGFYZEORE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.38, ALogP 3.71, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1nc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFKFJDGBNMVJFG-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 546.63, ALogP 5.67, HBA 7, HBD 2, PSA 106.34, QED 0.19
Compound (SMILES): Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nn1-c1ccccc1
InChIKey: FNFHQRHNEJEITQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 545.64, ALogP 6.14, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SPHKLMUBLYSWHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 545.64, ALogP 6.05, HBA 6, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)C3CCCC3)nc(-c3ccccc3)nc2n1
InChIKey: BSNJZTLENAKNNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 321.38, ALogP 3.23, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): O=C1c2ccccc2-c2ccc(CC(NCP(=O)(O)O)c3nnn[nH]3)cc21
InChIKey: ZGCLNQCOLIEETJ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.32, ALogP 1.42, HBA 6, HBD 4, PSA 141.09, QED 0.37
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4c(F)cccc4O3)CC2)c(F)c1
InChIKey: PCWXMSHXEKJUAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1
InChIKey: XDCCRZFTWLSXBJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.43, ALogP 2.01, HBA 6, HBD 3, PSA 124.81, QED 0.29
Compound (SMILES): Cn1c2ccccc2c2ccc(CC(NCP(=O)(O)O)c3nnn[nH]3)cc21
InChIKey: CVLPLAHWGXBTKP-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 386.35, ALogP 1.85, HBA 6, HBD 4, PSA 128.95, QED 0.37
Compound (SMILES): Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NVBXTHUTCDVFTA-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 563.68, ALogP 6.47, HBA 7, HBD 2, PSA 101.41, QED 0.17
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-]
InChIKey: GRYMVFOMIQTROS-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 392.39, ALogP 2.91, HBA 8, HBD 2, PSA 138.85, QED 0.3
Compound (SMILES): Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: RLEAWABYZLHNEG-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.59, ALogP 5.41, HBA 6, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): NC(=O)N(O)C1CCCc2c(Oc3ccccc3)cccc21
InChIKey: ZVLWXJPMIUICNH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.34, ALogP 3.63, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)c3ccc(CNS(=O)(=O)c4ccc(O)c(C(=O)O)c4)s3)oc12
InChIKey: GGYJPVNQLXYGOZ-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 603.59, ALogP 2.24, HBA 11, HBD 5, PSA 222.43, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIKey: ACBRCEPZVPRKPJ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 668.49, ALogP 4.05, HBA 10, HBD 5, PSA 213.2, QED 0.14
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CCCc1ccccc1
InChIKey: IAZHUZNOJTUKSY-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 574.63, ALogP 2.8, HBA 8, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccnc2)CC1
InChIKey: ATIVGEAYQNAWRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.3, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cc(-n3cccn3)ccn2)CC1
InChIKey: FGFQYKZDQPBWSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1ccccc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XNLIQZDQXQOJCV-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.58, ALogP 5.96, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CSc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: RVZIWJJYODYWFK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 497.62, ALogP 6.33, HBA 5, HBD 2, PSA 75.63, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIKey: YSLPNYJYCBRIOX-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.51, ALogP -0.3, HBA 8, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: ZSVQUSFCJUITKQ-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccncc1
InChIKey: KVFXBGFHMNALFK-AIGMYPEUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.64, ALogP 3.74, HBA 4, HBD 1, PSA 96.6, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: PZLOABUPAFZHAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.49, ALogP 3.56, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: VHVBJIUGIKWGKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.44, ALogP 3.12, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4C3)CC2)c(F)c1
InChIKey: MXXYXEAKIQRROV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 341.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCC2N(O)C(N)=O
InChIKey: XFGMKVYBHUHNEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 236.27, ALogP 1.84, HBA 3, HBD 2, PSA 75.79, QED 0.61
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2cccc(F)c2)n1
InChIKey: UBCVIGZYYRLPSZ-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.23, ALogP 1.27, HBA 7, HBD 2, PSA 130.19, QED 0.64
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2ccc(F)cc2)n1
InChIKey: XLRWFFQIDDCEFH-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.23, ALogP 1.27, HBA 7, HBD 2, PSA 130.19, QED 0.64
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2ccccn2)n1
InChIKey: QBTJCYMBEOZPEL-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 262.23, ALogP 0.52, HBA 8, HBD 2, PSA 143.08, QED 0.6
Compound (SMILES): Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIKey: SHPPAHWNAZVTRS-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 567.67, ALogP 6.38, HBA 8, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(-n3cccn3)n2)CC1)c1cccc(Cl)c1
InChIKey: HMXXUZGCGZJBKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.92, ALogP 3.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): COc1ccc(COc2ccc3c(c2)CCC3N(O)C(N)=O)cc1
InChIKey: INILUFMQFDTJIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.37, ALogP 3.03, HBA 4, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: KAFHLONDOVSENM-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 271.32, ALogP 2.22, HBA 3, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC(=O)N2CCN(CC(N)=O)C(=O)[C@@H]2CC(=O)O)cc1
InChIKey: DSCRTRKBRLXWSW-LBPRGKRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.41, ALogP -2.3, HBA 6, HBD 5, PSA 199.98, QED 0.23
Compound (SMILES): C/C(O)=C/C(C)=N/[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: FVBLTIXPLVSMFT-YHDLKQJUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.42, ALogP 4.18, HBA 4, HBD 2, PSA 79.12, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1
InChIKey: GRJBQGUTNJMKRH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1
InChIKey: HTDSHOQTFKCYRQ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.34, ALogP 2.66, HBA 5, HBD 3, PSA 124.81, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C(=O)NO
InChIKey: DFFQNYHGFUEGBO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.45, ALogP 1.7, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: OEBJUDGECLJUTH-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 567.11, ALogP 3.96, HBA 7, HBD 3, PSA 129.64, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CS(=O)(=O)Cc3ccccc32)C1=O
InChIKey: FDWDNKMBWIKGOI-XYIJYTLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 618.8, ALogP 5, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CSCc3ccccc32)C1=O
InChIKey: PKJUHXMDNIWQQO-XYIJYTLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.8, ALogP 6.32, HBA 5, HBD 2, PSA 78.87, QED 0.31
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccnc1)CC2
InChIKey: VKWYSXDERHIYKE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: QCGAQTREEQRIAM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.43, ALogP 3.45, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
InChIKey: GJMBGBJEWHGMAR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2scnc2-c2ccccc2)cc1)C(=O)O
InChIKey: WHXOFSYNZVGELV-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 548.66, ALogP 6.77, HBA 6, HBD 2, PSA 88.52, QED 0.17
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: VZDMQRXAVMHRKZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 406.39, ALogP 3.58, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)O)c2)nc1
InChIKey: MENAYYMPBRSAAE-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.41, ALogP 0.03, HBA 7, HBD 4, PSA 179.83, QED 0.37
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIKey: IVOJLNSQLGMYAO-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.5, ALogP -0.26, HBA 8, HBD 3, PSA 176.67, QED 0.4
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: HOCMHFZFRLRZTA-QKACEWNVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.51, ALogP 4.72, HBA 4, HBD 2, PSA 84.91, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: NWTQEUSZMZMUOO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase using a linear regression program
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.45, ALogP 1.7, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)c1
InChIKey: XJBQVBPGIOOPMP-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.52, ALogP -0.98, HBA 9, HBD 4, PSA 205.77, QED 0.27
Compound (SMILES): C[C@@H]1CC[C@@H](O)[C@H]1N1CC[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: FOAJMQHXXJTFOK-GNTRJKDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.71, ALogP 4.49, HBA 5, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): CC(C)[C@@H](CO)N1CC[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: UVMLUUONUDDXMR-OVDFTCDZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 524.7, ALogP 4.35, HBA 5, HBD 3, PSA 99.1, QED 0.41
Compound (SMILES): COC(=O)[C@H]1C[C@@H]2CN[C@H]1C2
InChIKey: BQCQFRLCYCZHOD-ACZMJKKPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 155.2, ALogP 0.16, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1
InChIKey: XOVHUKZPMPURGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 586.72, ALogP 4.52, HBA 9, HBD 1, PSA 113.68, QED 0.27
Compound (SMILES): NC(=O)N(O)C1CCc2cccc(Oc3ccccc3)c21
InChIKey: GGKNWMLKBDFJRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 284.31, ALogP 3.24, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(OCc3ccccc3)ccc21
InChIKey: HGXVXGSOOPCMHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 3.41, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): NC(=O)N(O)C1CCc2cc(Oc3ccccc3)ccc21
InChIKey: NMUMSEUKWSVTGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.31, ALogP 3.24, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: DVLSPCACOOOPDP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccccn2)cc1)C(=O)O
InChIKey: DQRYEVIVZNJERV-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 466.54, ALogP 5.04, HBA 5, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: WOARKEXQNGOBIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): COC(=O)C1CC2CC1N(C)C2
InChIKey: JJISWFXKBUVDJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 169.22, ALogP 0.5, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@@H]2C[C@H]1N(C)C2
InChIKey: JJISWFXKBUVDJO-BWZBUEFSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 169.22, ALogP 0.5, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COC(=O)[C@H]1C[C@H]2C[C@@H]1N(C)C2
InChIKey: JJISWFXKBUVDJO-FXQIFTODSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 169.22, ALogP 0.5, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCCOc1ccc(C(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: LYSUJPZQRUGQAF-HSZRJFAPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.65, ALogP 5.1, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccs2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: PROJDFWONHZCDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: LGYLPQDCGVFKFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.68, ALogP 6.6, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): C[C@@H](C(=O)O)N1CCN(C(=O)CNC(=O)c2ccc(C(=N)N)cc2)[C@@H](CC(=O)O)C1=O
InChIKey: LTEFDGBGIULWQG-GWCFXTLKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.42, ALogP -1.31, HBA 6, HBD 5, PSA 194.19, QED 0.25
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-HFMPRLQTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CCC1(CCN(C3CCc4ccccc4C3)CC1)O2
InChIKey: QFHXIJAGZCPYPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 351.46, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C=O)CC(=O)O)cn2)cc1
InChIKey: UMHYHMWMJNTZIX-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.51, ALogP -0.3, HBA 8, HBD 4, PSA 188.7, QED 0.31
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)cc2)nc1
InChIKey: PQNSMYHJDHIPKV-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.4, ALogP 0.04, HBA 7, HBD 4, PSA 162.76, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C(C)/C=C(\O)c1ccccc1
InChIKey: IGPDZIOVBHZZNO-QDWOTNPQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.52, ALogP 5.41, HBA 5, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)nc1
InChIKey: OKXHJSNMCKNGQC-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against Caspase-3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.41, ALogP 0.33, HBA 6, HBD 3, PSA 142.53, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: PQCMYGIPHHYBHN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 590.68, ALogP 4.26, HBA 9, HBD 1, PSA 113.68, QED 0.29
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UPWDXNIJQRMIJY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.38, ALogP 3.72, HBA 5, HBD 1, PSA 70.73, QED 0.53
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MTJGDVOVFAJDIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)/N=C1\CCCC\C1=C(\O)c1ccccc1
InChIKey: JLWWXYDVCIDOCP-ONNODYOZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.55, ALogP 6.25, HBA 4, HBD 2, PSA 79.12, QED 0.39
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccncc2)n1
InChIKey: BBSXXLUWISWPMK-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.23, ALogP 1.01, HBA 8, HBD 2, PSA 129.37, QED 0.77
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccc(F)cc2)n1
InChIKey: UMKGCKUTZKVSMN-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibitory activity against human O6-alkylguanine-DNA alkyltransferase (AGAT)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 263.23, ALogP 1.76, HBA 7, HBD 2, PSA 116.48, QED 0.81
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-YKSBVNFPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: DQDFRZYUWQHTEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: JPTJNKGXZCFAFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.48, ALogP 3.98, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: BNHLGYATHDKYII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)O2
InChIKey: FPWBHZULGMGZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 397.49, ALogP 4.66, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFERMKNXYPVHFT-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 571.7, ALogP 5.25, HBA 8, HBD 2, PSA 100.99, QED 0.22
Compound (SMILES): COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JFWURBLHPIGIDQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.69, ALogP 6.42, HBA 7, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YPRHASHUZKRPOO-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N=C=S)cc1)C(=O)O
InChIKey: YFKGJTUEXCPANI-GSSGUZCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding assay evaluated using DPPE radioligand in CHO cells transfected with mouse Opioid receptor delta 1
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 691.81, ALogP 3.49, HBA 8, HBD 5, PSA 174.42, QED 0.1
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C=S)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IOWORNRQRWYCPX-GSSGUZCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding assay evaluated using DPPE radioligand in CHO cells transfected with mouse Opioid receptor delta 1
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 691.81, ALogP 3.49, HBA 8, HBD 5, PSA 174.42, QED 0.1
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BMHJHGDSUXWNST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: IDIPCRWZDQMWNQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc3ccccc23)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: XKFGSRFZGHVKHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: The compound was tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor gamma
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 585.66, ALogP 6.84, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: KEPMHFZSPIKKQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RJIJZYPZGVMUQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Cc1c2n(c3ccc(C(C)C)cc13)CCC2N(O)C(N)=O
InChIKey: APPYZEHSTXBEBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 287.36, ALogP 3.29, HBA 3, HBD 2, PSA 71.49, QED 0.66
Compound (SMILES): N=C(N)Nc1ccc(-c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)s2)cc1.O=C(O)C(F)(F)F
InChIKey: IUVMIRIXPFKILX-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): NC(=O)N(O)C1CCn2c1cc1ccccc12
InChIKey: AXZRMFZAEOCMRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.86, HBA 3, HBD 2, PSA 71.49, QED 0.58
Compound (SMILES): NC(=O)N(O)C1CCn2c1cc1cc(OCc3ccccc3)ccc12
InChIKey: OLQZOGIEDMKSOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.38, ALogP 3.44, HBA 4, HBD 2, PSA 80.72, QED 0.57
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)oc2ccc(O)cc2c1=O
InChIKey: JFCOGWFGPAUYNK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.33, ALogP 3.32, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)CCN([C@@H]2CS(=O)(=O)Cc3ccccc32)C1=O)O[C@H]1CCOC1
InChIKey: VGWDLWQFWSQXST-WUGDDBISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 632.78, ALogP 3.99, HBA 7, HBD 2, PSA 122.24, QED 0.35