lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CCO
InChIKey: MNIMGEUUKJMGNE-GWMMUDDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 573.73, ALogP 2.93, HBA 8, HBD 6, PSA 149.38, QED 0.19
Compound (SMILES): O=C(Nc1cc(CNC2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: FXEKQVCFIIPBCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 394.48, ALogP 3.38, HBA 4, HBD 4, PSA 102.15, QED 0.62
Compound (SMILES): O=C(Nc1cc(CN2CCCC2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: ZCRJVXDJCMBFCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.45, ALogP 2.94, HBA 4, HBD 3, PSA 93.36, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(C/C(S)=N/c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIKey: BQGZHCKZMCYAKY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.4, ALogP 3.7, HBA 5, HBD 2, PSA 84.55, QED 0.37
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-LAUBAEHRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccn3)nc21
InChIKey: FBDUOCLVZXFOCM-HNNXBMFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(O)cc3CCc3cccnc32)CC1
InChIKey: MBMVHFRBDDJNKV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 334.42, ALogP 3.33, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): N#C/C(C(=O)Nc1ccc(Cl)cn1)=C(/O)C1CC1
InChIKey: ZYAKZTWHZZGVLT-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.68, ALogP 2.42, HBA 4, HBD 2, PSA 86.01, QED 0.5
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(C)cc3CCc3cccnc32)CC1
InChIKey: XDWZAQMJKQSQIJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 3.93, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(F)c(F)cc3CCc3cccnc32)CC1
InChIKey: XWJJAWRVPJASIO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.4, ALogP 3.9, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CC(=O)N1CCC(=C2c3cc(F)ccc3CCc3cccnc32)CC1
InChIKey: ROTYCHLMKZTPEY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.41, ALogP 3.76, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCC(=O)NCCC(=O)O)CC2)C1
InChIKey: RIZYNDJYGALINY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 593.75, ALogP 0.6, HBA 7, HBD 6, PSA 209.31, QED 0.1
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)C1
InChIKey: KTMHRLXZRSGRDX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.11, ALogP 1.86, HBA 5, HBD 4, PSA 142.91, QED 0.16
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-WFASDCNBSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): O=C(Nc1cc([C@@H]2CCCN2)[nH]n1)Nc1cccc2c1[C@H]1CCCN1C2=O
InChIKey: IWOOJEZSDPRYAZ-SWLSCSKDSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 2.77, HBA 4, HBD 4, PSA 102.15, QED 0.67
Compound (SMILES): CN(C)CCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: NKOVHEUFZWUOGZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 516.53, ALogP 5.75, HBA 3, HBD 0, PSA 32.78, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(CCCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: SBIUVIYDWWXAGW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in CHO cells.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.42, ALogP 6.37, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): Cc1[nH]c2nc(C(C)c3ccccc3)nc(N)c2c1C
InChIKey: BRDWNDHDWSYFCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.35, ALogP 3.31, HBA 3, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): O=C1CCC(=C2C[C@@H]3[C@H](C2)[C@@H]2C[C@H]3[C@@H](O)C2)CC1
InChIKey: UNLZEDPWRQTNSP-BTAUDXDXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.35, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: KJMAPQFBQRLXSI-JMZWVCJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 100.6 nM (pChEMBL 7)
Descriptors: MW 827.89, ALogP -1.36, HBA 12, HBD 10, PSA 344.38, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LPOZGNQQHQOCOJ-GPZFAZAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 813.87, ALogP -1.75, HBA 12, HBD 10, PSA 344.38, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CCCO
InChIKey: ZMYTWNFXWBZWBX-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.76, ALogP 3.32, HBA 8, HBD 6, PSA 149.38, QED 0.18
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3c(Cl)cccc3s2)c(=O)c2ccccc12
InChIKey: QMWKWJYTQKFXHQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.84, ALogP 3.94, HBA 5, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc4c(c3)OCO4)nc2c1O
InChIKey: SGVOYHAQLAYYLY-ORCRQEGFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.32, ALogP 3.54, HBA 5, HBD 2, PSA 88.88, QED 0.76
Compound (SMILES): CC(=O)N(C)CC/C=C1/c2ccc(Cl)cc2CCc2cccnc21
InChIKey: JHOJSIPGICNRRG-SWNXQHNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.85, ALogP 4.13, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(OC(C)C)=C(C(N)=O)S2(=O)=O
InChIKey: LJSGDQNLEZXGJU-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Tested for inhibition of E-selection expression by ELISA at the dose of 30 uM
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.33, ALogP 1.06, HBA 5, HBD 1, PSA 95.69, QED 0.9
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCCCCC(=O)O)CC2)C1
InChIKey: ZBXVBBKVGDXWPR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.78, ALogP 2.66, HBA 6, HBD 5, PSA 180.21, QED 0.12
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOCCCC(=O)O)CC2)C1
InChIKey: KVXDRLWUGHJAIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 580.75, ALogP 1.5, HBA 7, HBD 5, PSA 189.44, QED 0.12
Compound (SMILES): CC(=O)c1csc(C(=O)CCl)c1
InChIKey: ZXOHJCAZMWPEQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.66, ALogP 2.37, HBA 3, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CC(=O)c1ccc(C(=O)CCl)s1
InChIKey: MFRGLFZRUTXPTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 202.66, ALogP 2.37, HBA 3, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
InChIKey: GYFRJEFMZQFVLO-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 333.91, ALogP 5.12, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCc3ccccc3C2)c1
InChIKey: KSOMICOLSMRKPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 547.73, ALogP 3.3, HBA 4, HBD 3, PSA 130.88, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(O)c1ccccc1-c1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: CHXMXMUUGTWIEN-MWTDYXJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 717.72, ALogP 4.32, HBA 7, HBD 7, PSA 202.36, QED 0.09
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(O)c2ccccc2-c2ccccc2)C(C)C)cc(C(=O)OC)c1
InChIKey: JRFGPYJALXEIOO-QHPGBCHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Compound was tested for its inhibitory activity against human beta-Secretase (BACE)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 745.78, ALogP 4.5, HBA 9, HBD 5, PSA 180.36, QED 0.11
Compound (SMILES): O=C(O)Cc1nn(Cc2csnc2-c2ccccc2)c(=O)c2ccccc12
InChIKey: DKLAMAQHLQNIHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)Cc1nn(C/C(S)=N/c2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12
InChIKey: NWZJXNAKOKFTDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.3, ALogP 4.46, HBA 5, HBD 2, PSA 84.55, QED 0.31
Compound (SMILES): CC(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: FFKLNVQCVAPTNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Br)cc3CCc3cccnc32)CC1
InChIKey: GXVUNIQJPJOXOM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.32, ALogP 4.39, HBA 2, HBD 0, PSA 33.2, QED 0.66
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3)ns2)c(=O)c2ccccc12
InChIKey: ZJQVHTCAULPBHW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.41, ALogP 2.59, HBA 7, HBD 1, PSA 97.97, QED 0.57
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3c(F)cccc3Cl)no2)c(=O)c2ccccc12
InChIKey: BIFFYLDWOVSXTE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.78, ALogP 2.91, HBA 7, HBD 1, PSA 111.11, QED 0.53
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccc(F)cc3F)no2)c(=O)c2ccccc12
InChIKey: MWKZXPWXMCRIES-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.32, ALogP 2.4, HBA 7, HBD 1, PSA 111.11, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3cccc(F)c3F)no2)c(=O)c2ccccc12
InChIKey: UXDVIJPPULWUMJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.32, ALogP 2.4, HBA 7, HBD 1, PSA 111.11, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc([N+](=O)[O-])ccc12
InChIKey: ORUAKEMELJTUDK-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 4.07, HBA 5, HBD 1, PSA 71.3, QED 0.55
Compound (SMILES): CCCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIKey: KDJSMIISTUVOAO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.57, ALogP 7.31, HBA 2, HBD 1, PSA 33.12, QED 0.46
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1
InChIKey: PTKPSYLXJIYGGX-QGZVFWFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.54, ALogP 6.92, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIKey: PTKPSYLXJIYGGX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.54, ALogP 6.92, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): CCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIKey: SGSPDHQGPCJISU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.51, ALogP 6.53, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(CCl)c1cc(Cl)sc1Cl
InChIKey: JZKWVEHRDTWYBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.51, ALogP 3.48, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccccc3)cs2)c(=O)c2ccccc12
InChIKey: RRIWSZVDMOGZCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.43, ALogP 3.2, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): CC(C)(C)NCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: GTZWWDDACCTQQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.47, ALogP 3.23, HBA 4, HBD 4, PSA 102.15, QED 0.65
Compound (SMILES): C=CC(C1=C(O)OC(CCC)(CCc2ccccc2)CC1=O)c1ccccc1
InChIKey: OLPXRLHNRXBKGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.5, ALogP 5.89, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): C[C@@]1(O)C[C@H]2C[C@@H]1[C@@H]1CC(=C3CCC(=O)CC3)C[C@H]21
InChIKey: UFYRSAPMYYNGAW-LMHBHQSJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 260.38, ALogP 3.24, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCC(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: SAFVFGWFXBVVAU-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.89, ALogP 6.3, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIKey: XPINZAYSUKBJNK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 343.49, ALogP 6.14, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1nc(N)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIKey: ABLFQJZRWXQNFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK 293 cells after 2 hrs by scintillation counting
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 294.27, ALogP 1.81, HBA 7, HBD 1, PSA 114.18, QED 0.9
Compound (SMILES): O=C(O)C(=O)Nc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: ZDSVJRNZMRYKTB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.08, ALogP 2.2, HBA 3, HBD 4, PSA 119.49, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccn1
InChIKey: FDMIXRXCYIIUDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCCCCc1c(CC)nc(CC)c(CO)c1-c1ccccc1
InChIKey: WQAOVPWEYNEDAT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.47, ALogP 5.1, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCc1nc(CC)c(CO)c(-c2ccccc2)c1CC
InChIKey: RLDYVQXJMPUMKD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 269.39, ALogP 3.93, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): CCCCCc1c(C)nc(C)c(CO)c1-c1ccccc1
InChIKey: FMKSMJOWDSQAAW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.42, ALogP 4.59, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): CCc1c(C)nc(C)c(CO)c1-c1ccccc1
InChIKey: BZPZNELUSCYATL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.33, ALogP 3.42, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(/C=C/c2ccccc2)c2ccccc2)=C(O)O1
InChIKey: NJTVKFJBIWUCJX-VHEBQXMUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.59, ALogP 7.41, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CC(C)[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1
InChIKey: ARTZARBNYOSRMM-UNMCSNQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.46, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-IWMITWMQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: ARTZARBNYOSRMM-IFMALSPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 305.46, ALogP 5.25, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(CCl)c1cc(Br)c(Br)s1
InChIKey: KYVDGDMQERQKOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.69, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(CCl)c1scc(Br)c1Br
InChIKey: DVHYHNZCCIEQQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.42, ALogP 3.69, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(CCl)c1ccc(Br)s1
InChIKey: LLKNSKSZYVBKOO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.52, ALogP 2.93, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCNCc1cc(NC(=O)Nc2cccc3c2C2CCCN2C3=O)[nH]n1
InChIKey: WADJTGRQJNOIJS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant cyclin A-CDK2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.44, ALogP 2.84, HBA 4, HBD 4, PSA 102.15, QED 0.59
Compound (SMILES): O=C1CCC(=C2C[C@@H]3[C@H](C2)[C@@H]2C[C@H]3[C@H](O)C2)CC1
InChIKey: UNLZEDPWRQTNSP-JPIRQXTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.35, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C#C[C@@]1(O)C[C@H]2C[C@@H]1[C@@H]1CC(=C3CCC(=O)CC3)C[C@H]21
InChIKey: XEZAZXYLKQFGBR-JVNHZCFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 270.37, ALogP 2.86, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
InChIKey: GDCDHNUYXXZRKA-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.33, ALogP 4.92, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): C[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: QVWOISGAXXUOJK-QFBILLFUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 277.41, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(C)[C@H]1[C@H]2Cc3ccccc3[C@@H]1CCN2Cc1ccccc1
InChIKey: LUTMDLOYQQVPTF-BHDDXSALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2cccs2)cc1)=C(/O)C1CC1
InChIKey: JQGASNCJLFNHTL-PEZBUJJGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.38, ALogP 4.1, HBA 4, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2nc(C(F)(F)F)cs2)cc1)=C(/O)C1CC1
InChIKey: NWRAAJVDKYJKAK-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.36, ALogP 4.51, HBA 5, HBD 2, PSA 86.01, QED 0.46
Compound (SMILES): CN(C(=O)C(=O)O)c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: IGHKZKMBHHFEDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 331.11, ALogP 2.22, HBA 3, HBD 3, PSA 110.7, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc2ccc(O)cc12
InChIKey: NTZXOVWJUVTXIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 292.34, ALogP 3.87, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CCC(C1=C(O)OC(Cc2ccccc2)(Cc2ccccc2)CC1=O)c1ccccc1
InChIKey: CZICDAFISVLSNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CCC(C1=C(O)OC(Cc2ccccc2)(c2ccccc2)CC1=O)c1ccccc1
InChIKey: ZVZAQLHSRCHCAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 6.08, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1
InChIKey: KALAYTDAUFXMQW-GHTZIAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 1 using [3H](+)-pentazocine in guinea pig brain membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 291.44, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C=C[C@@]1(O)C[C@H]2C[C@@H]1[C@@H]1CC(=C3CCC(=O)CC3)C[C@H]21
InChIKey: BJKROTIVLYUWPL-JVNHZCFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Ability to inhibit binding of [3H]R-1881 to rat ventral prostate cytosolic androgen receptor was measured in a radioligand binding assay.
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 272.39, ALogP 3.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cccnc3s2)c(=O)c2ccccc12
InChIKey: WXSAWYHSKSQSPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.39, ALogP 2.68, HBA 6, HBD 1, PSA 85.08, QED 0.61
Compound (SMILES): O=C(O)Cc1nn(Cc2cc3cc([N+](=O)[O-])ccc3s2)c(=O)c2ccccc12
InChIKey: HOTVVNUMYVBTHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.4, ALogP 3.19, HBA 7, HBD 1, PSA 115.33, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: UZCQCEODMVDIJR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as fluorogenic substrate
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.43, ALogP 3.95, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: BEQWHMKGQHGLOD-VOBQZIQPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 448.45, ALogP 4.21, HBA 6, HBD 2, PSA 83.5, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: FUBDWXAVMGEMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.52, ALogP 3.4, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: ILAZEUQGANOTAY-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.49, ALogP 4.14, HBA 3, HBD 3, PSA 68.36, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: CTIIEBMYCDTLEJ-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.29, ALogP 2.16, HBA 5, HBD 2, PSA 99.42, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(=O)O)cc1)=C(/O)C1CC1
InChIKey: QUKDECDWPDTCHL-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 272.26, ALogP 2.07, HBA 4, HBD 3, PSA 110.42, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: KFMBPIZMZUDONQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for porcine Dopamine receptor D1 by [3H]-SCH- 23390 displacement.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): C[C@H](O[C@H]1OCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YOBMIXIISZAQGF-QTJFZDIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 516.44, ALogP 5.23, HBA 6, HBD 2, PSA 83.5, QED 0.44
Compound (SMILES): CSc1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1
InChIKey: PAPZZFLSEFERGG-SEYXRHQNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 2, PSA 73.12, QED 0.38
Compound (SMILES): O=C(Nc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: YAMLCRLUYWIFGV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability of compound to compete with [3H]glycine for the strychnine-insensitive NMDA receptor glycine binding sites on rat cortical and hippocampus
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.17, ALogP 4.43, HBA 2, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): Nc1nc(-c2cccnc2)nc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: RDISMEKIJUEHDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.42, ALogP 3.94, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): Nc1nc(-c2ccccn2)nc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: RYSCTNPJXVYHJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.42, ALogP 3.94, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CCC(CO)Nc1nc(-c2ccccc2)nc2c1c(C)c(C)n2C1CCCC1
InChIKey: FWEGFYFVJKNZGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.52, ALogP 5.01, HBA 5, HBD 2, PSA 62.97, QED 0.63
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC[C@H]2CO)c1
InChIKey: GZMSHLOXDAUHID-OWJIYDKWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 529.71, ALogP 2.09, HBA 5, HBD 4, PSA 151.11, QED 0.2
Compound (SMILES): COc1ccc2c3cc[n+](C)c(C)c3n(C)c2c1
InChIKey: SEWCOMFVOAMVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to MAO-A (unknown origin) assessed as inhibition constant
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 241.31, ALogP 2.47, HBA 2, HBD 0, PSA 18.04, QED 0.6
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2Cc3ccccc3CC2CO)C1
InChIKey: UAELLWMJSGBATH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.68, ALogP 0.94, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): O=C(O)Cc1nn(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)c2ccccc12
InChIKey: WYXYJBTXLGQUFC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.24, ALogP 2.88, HBA 7, HBD 1, PSA 111.11, QED 0.51
Compound (SMILES): COc1ccccc1-c1noc(Cn2nc(CC(=O)O)c3ccccc3c2=O)n1
InChIKey: VNGJJHGVCHFORN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.37, ALogP 2.13, HBA 8, HBD 1, PSA 120.34, QED 0.53
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: KKYOZZAUCIMAQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.69, ALogP 1, HBA 6, HBD 5, PSA 163.14, QED 0.18
Compound (SMILES): CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIKey: IIFSTQQBGVASBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.32, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): CC(C)(CC(=O)N1CCCC1C(=O)N1CCCC1)CC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: PWQSIRGIHITFJQ-XJDOXCRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl oligopeptidase (POP) from pig brain; value ranges from (12-14)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.62, ALogP 2.02, HBA 4, HBD 0, PSA 81.24, QED 0.61
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: FZMILJWYZFDXTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): N#C/C(C(=O)Nc1ccc(-c2ncco2)cc1)=C(/O)C1CC1
InChIKey: GHOLEOLKSUAVGK-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.3, ALogP 3.03, HBA 5, HBD 2, PSA 99.15, QED 0.51
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2CCC3C2)cc1
InChIKey: BVZXSBMLTOYNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 321.37, ALogP 5.99, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): c1ccc(-c2[nH]c(-c3ccccc3)c3c2C2CCC3C2)cc1
InChIKey: GYWDQAIIDHAFSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 285.39, ALogP 5.71, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: XGXJSHDUFFCEOU-GPZFAZAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 894.77, ALogP -1.06, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: BUZPEJGOHVMZBP-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.31, ALogP 2.66, HBA 5, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc([S+]([O-])C(F)(F)F)cc1)=C(/O)C1CC1
InChIKey: NWTUSPOOVUSXJC-QXMHVHEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.31, ALogP 3, HBA 4, HBD 2, PSA 96.18, QED 0.38
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCCC2CO)C1
InChIKey: VHXKYJXXTFBZQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.64, ALogP 0.36, HBA 6, HBD 5, PSA 163.14, QED 0.19
Compound (SMILES): OB(O)c1cccc(C(F)(F)F)c1
InChIKey: WOAORAPRPVIATR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 189.93
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: UQQFLRHXOJEHKL-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 683.87, ALogP 2.94, HBA 9, HBD 3, PSA 150.4, QED 0.26
Compound (SMILES): CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cc[nH]n2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O
InChIKey: FHLUCSGMOPZEJO-BQBSFFJSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the inhibitory concentration against purified human renal renin at pH 6.5
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 666.82, ALogP 2.2, HBA 8, HBD 4, PSA 166.19, QED 0.22
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2C2C=CC3C2)cc1
InChIKey: IMVOJEMXLCTUSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition against prostaglandin G/H synthase 2 from mouse resident macrophages
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 319.35, ALogP 5.77, HBA 0, HBD 1, PSA 15.79, QED 0.58