lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: MIPYMIUZURPKGG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 592.62, ALogP 5.19, HBA 9, HBD 0, PSA 99.61, QED 0.16
Compound (SMILES): c1ccc(CN[C@H]2C3C4CCCC3CN(C4)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: FYFPUCQHJNRILA-HCPABCRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.62, ALogP 5.71, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): O=C1O[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIKey: QXCVZBAXCMOJRS-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.35, ALogP 4.28, HBA 3, HBD 1, PSA 62.4, QED 0.73
Compound (SMILES): CC(C)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: GSYWKUSBTVKLIY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 636.77, ALogP 7.66, HBA 7, HBD 1, PSA 59.27, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N(C)C)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: LFBIGQYVSBGFCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 622.74, ALogP 6.91, HBA 7, HBD 0, PSA 50.48, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C[P+](CCCC)(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: IOWTWESIUYDLED-RIFBMQLHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 775.1, ALogP 13.5, HBA 2, HBD 2, PSA 58.2, QED 0.07
Compound (SMILES): O=C(CCCN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXCRAIPNQOAOGF-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 583.57, ALogP 5.55, HBA 4, HBD 2, PSA 74.43, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: BIHPYGVYKSQDLA-SQJMNOBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 533.65, ALogP 2.51, HBA 6, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZJLAXTDVOPOJCG-RPLLCQBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 527.63, ALogP 2.45, HBA 5, HBD 5, PSA 148.61, QED 0.19
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1coc(C(=N)N)c1)C(c1ccccc1)c1ccccc1
InChIKey: ZHPJCKOOPCPAMK-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 517.59, ALogP 2.73, HBA 6, HBD 4, PSA 150.75, QED 0.25
Compound (SMILES): C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JVXCQGLEUCUEQT-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 351.4, ALogP 3.13, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): C=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: IMXVNEJUSJQSBB-NSHGMRRFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.4, ALogP 3.13, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FZCNLBNYMINNCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 233.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 335.45, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC
InChIKey: RVDPZIJSKACWLV-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 648.76, ALogP 1.79, HBA 6, HBD 6, PSA 203.79, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC
InChIKey: XRNKCDDKPCOBKG-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 650.73, ALogP 1.62, HBA 7, HBD 6, PSA 213.02, QED 0.13
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C
InChIKey: ICHGJOCWGRTROB-ORYMTKCHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 763.89, ALogP 2.3, HBA 8, HBD 7, PSA 242.12, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: JBEDWMXCNNZBMH-DWCFPWJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 621.8, ALogP 4.15, HBA 6, HBD 3, PSA 119.41, QED 0.26
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)CC1c1ccccc1C
InChIKey: KCLRYBUQDOZUTL-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibitory activity against Swine kidney diamine oxidase (SKDAO)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): O=C1O[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1
InChIKey: YGFQSJLSUZZAFQ-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.35, ALogP 3.26, HBA 3, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CC(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: XRANYZPOLRGKGE-UJMJMXFNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.22, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RDNBKWZNJOENSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 19027.3 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LFQQIVJDNINBGI-YCVJPRETSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.06, HBA 4, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC(C)C)C1.O=C(O)C(=O)O
InChIKey: XDJKUYGHZCAUNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 287.4, ALogP 3.22, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: DPSJSZQSAMCEEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 371.57, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.34
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)Oc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: RJTFLNTYBWZYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 1819.5 nM (pChEMBL 5.739999771118164)
Descriptors: MW 307.39, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(C)c1
InChIKey: SHKXZHVNPHEEQH-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibitory activity against Swine kidney diamine oxidase (SKDAO)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: QDVMDNFXXGZRDY-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 591.77, ALogP 4.79, HBA 5, HBD 1, PSA 90.39, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C3(CCCCC3)NC[C@@H]2Cc2ccccc2)cc1
InChIKey: BCEKKTUQESVHGP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.8, ALogP 3.98, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ccnc(NC[C@H]5CCCO5)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OOIJQVADMZQMAU-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): O=c1ccc2c(n1Cc1ccccc1)CCCC2NCCc1ccc(Cl)c(Cl)c1
InChIKey: FFVGALPUFLHGTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 17340 nM (pChEMBL 4.760000228881836)
Descriptors: MW 427.38, ALogP 5.41, HBA 3, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: FSEPICGAYWCPQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: UFPNFCNRHKGOLY-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 565.74, ALogP 5.01, HBA 5, HBD 2, PSA 99.18, QED 0.3
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)F)CC2)cc1
InChIKey: RRSHKUSSAKPLOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.44, ALogP 4.5, HBA 3, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): O=C1O[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JPUMLQVRNXWYSA-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 456.34, ALogP 5.3, HBA 3, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): Cc1cc(C)cc(COC[C@@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)c1
InChIKey: PMBHLZSZNBTXHZ-GDLZYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 421.58, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.31
Compound (SMILES): CC(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: FNTZLZXWLZXZRW-ODQCVHFNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 1.55, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: VSYVBQKQDBKTBD-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.43, ALogP 6.4, HBA 2, HBD 1, PSA 35.25, QED 0.42
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: ISNYRALHPCMLCB-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 634.73, ALogP 1.4, HBA 6, HBD 6, PSA 203.79, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: DNOKLFORSDRELW-GQZMCTKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 745.88, ALogP -0.44, HBA 8, HBD 9, PSA 259.5, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1CN(C)[C@@H](CC2CCCCC2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: KVOAGVAUQSOQCX-OKIYNYSVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 799.03, ALogP 2.99, HBA 7, HBD 7, PSA 207.62, QED 0.15
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccs2)c1-c1ccc(F)cc1.[Na+]
InChIKey: YWEKXTJPRJZIGT-CTHHTMFSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.46, ALogP 4.41, HBA 6, HBD 3, PSA 95.58, QED 0.4
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)O)c12
InChIKey: IXPNKTCIAAESNI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.51, ALogP 4.21, HBA 5, HBD 2, PSA 111.1, QED 0.28
Compound (SMILES): COc1cc(-c2cc3cc(C(C)N(O)C(N)=O)ccc3o2)cc(OC)c1OC
InChIKey: ZWXHXOHBNIWKQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.4, ALogP 3.96, HBA 6, HBD 2, PSA 107.39, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCC(=O)NCc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: RFNRRPMEWYLPBS-PKQGBPMKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 850.03, ALogP 1.78, HBA 8, HBD 9, PSA 245.51, QED 0.09
Compound (SMILES): COCC(=O)N(O)C(C)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: LTPQFSOZWCWMBE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-HETE) derived from the 9000xg supernatant of RBL broken cell assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.36, ALogP 4.03, HBA 4, HBD 1, PSA 62.91, QED 0.57
Compound (SMILES): CN1CC(=O)N2c3ccccc3CC2C1=O
InChIKey: CZWSUGNXRDLMTC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 0.42, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COCCCNc1ccnc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIKey: UVPPLEVRHDOMOU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.82, ALogP 7.31, HBA 7, HBD 3, PSA 101.31, QED 0.14
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C1CCCC1
InChIKey: DMUVKRVWEDSXJH-MYJWUSKBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.55, ALogP 1.5, HBA 7, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): CC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: BYHSFJNWVLBCIM-YTYRTVNFSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GWYBSWWLKXEDLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast alcohol dehydrogenase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 291.71, ALogP 1.36, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: MJZRNKNFJITYEZ-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.63, ALogP 3.3, HBA 6, HBD 1, PSA 96.38, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OC2COCOC2)cc1
InChIKey: YBUBRRDUMPBNFD-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 576.71, ALogP 3.29, HBA 8, HBD 1, PSA 114.84, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC2CCCCC2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: YMJSHBCDXDDCQD-GPGBMJNMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for agonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery at a concentration of 3-10 uM
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 785, ALogP 2.65, HBA 7, HBD 8, PSA 216.41, QED 0.15
Compound (SMILES): Cc1cc(-c2nc(C(F)(F)F)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)cc(C)c1F.[Na+]
InChIKey: LUVBWPOWYGTAID-STYNFMPRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.48, ALogP 5.11, HBA 5, HBD 3, PSA 95.58, QED 0.35
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: JFGNLCXHUWJQET-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.53, ALogP 3.98, HBA 6, HBD 1, PSA 100.1, QED 0.23
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(C(F)(F)F)c1
InChIKey: NJPROSWBIXBLCH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.4, ALogP 3.24, HBA 5, HBD 2, PSA 111.1, QED 0.41
Compound (SMILES): COC(=O)CNc1cccn2c(CC3CCCCC3)c(C)c(C(=O)O)c12
InChIKey: KQGRGIHJVPTCEH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.44, ALogP 3.65, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CN1C(=O)c2cc3ccccc3n2C(=O)C1SSCc1ccccc1
InChIKey: WKLCOGRHVUZWEH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.48, ALogP 4.27, HBA 5, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CNc4nccc(NCC5CCCO5)n4)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: GSGVGURZTOYHSG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 621.83, ALogP 7.45, HBA 7, HBD 3, PSA 101.31, QED 0.16
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SSCc2ccccc2)N(C)C1=O
InChIKey: LHSHXLIQINTOOF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 4.28, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CCC(c1cccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1)c1c(O)oc2ccccc2c1=O
InChIKey: JGRSJBBNTUWACG-NWBNSPHESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.51, ALogP 4.43, HBA 5, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2ccccc2)cc1
InChIKey: ZUOLTJOTYNLDSA-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.75, ALogP 4.55, HBA 5, HBD 1, PSA 87.15, QED 0.31
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1/C=CCCC1
InChIKey: KGGAJOWMYFTOQC-FMCGOZDLSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 4.19, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)O[C@H]2CCOC2)cc1
InChIKey: BYJMJBMIZZFJIU-BDYUSTAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 560.71, ALogP 3.71, HBA 7, HBD 1, PSA 105.61, QED 0.4
Compound (SMILES): N[C@@H](Cn1nc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: ZNCDBRBMBIJVRT-REOHCLBHSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Displacement of [3H]AMPA from human Ionotropic glutamate receptor AMPA 1 expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 279.05, ALogP -1.89, HBA 6, HBD 3, PSA 131.07, QED 0.59
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNc4ncccn4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: NWKCNBINZUQFQQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.74, ALogP 6.97, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): Cc1cc(-c2c(-c3ccc(F)cc3)nc(C(C)C)n2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])cc(C)c1F.[Na+]
InChIKey: YYCCWHGAWFQYBB-WMOSEPNOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.54, ALogP 5.29, HBA 5, HBD 3, PSA 95.58, QED 0.38
Compound (SMILES): COC(=O)CNc1cccn2c(Cc3ccccc3)c(C)c(C(=O)O)c12
InChIKey: SOQQAYLGRGYZIA-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.39, ALogP 3.12, HBA 5, HBD 2, PSA 80.04, QED 0.67
Compound (SMILES): CSc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: MHIAXPSZARWGCZ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.54, ALogP 4.05, HBA 6, HBD 2, PSA 111.1, QED 0.22
Compound (SMILES): CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: FIVPIPIDMRVLAY-RBJBARPLSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP -0.3, HBA 6, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1C/C=C/c1ccccc1
InChIKey: LXCBFDIZFWLUII-YRNVUSSQSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.47, ALogP 2.98, HBA 6, HBD 1, PSA 100.1, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MPOHEQSOBJCGJV-MVRFFPEUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1669.95
Compound (SMILES): COc1cccc2c1cc1n2C(=O)C(SC(C)=O)N(C)C1=O
InChIKey: NWIDTYTWZMPGPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 318.35, ALogP 1.98, HBA 6, HBD 0, PSA 68.61, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1C
InChIKey: FOOCNRPUEZUTPF-FGZHOGPDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.53, ALogP 4.76, HBA 6, HBD 1, PSA 77.76, QED 0.53
Compound (SMILES): COc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIKey: KKPQBEKFNNXUPR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.52, ALogP 2.87, HBA 7, HBD 1, PSA 86.39, QED 0.6
Compound (SMILES): C=C(C)Cn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: ZTXMRQYKXFYJTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.34, ALogP 4.94, HBA 3, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1Cl
InChIKey: IACVMGFYAAPRBG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 1, PSA 77.16, QED 0.62
Compound (SMILES): CN(Cc1ccc(Br)cc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: RXYPGPOTIHPMGX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.38, ALogP 3.09, HBA 7, HBD 1, PSA 80.4, QED 0.58
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1F
InChIKey: CQGWQDICDOFQFE-MBIQTGHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 524.52, ALogP 1.62, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccc(F)cc1
InChIKey: ZTLQLBFWIILCGY-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.52, ALogP 1.62, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CCCn1c2c(ccc1=O)C(NCCc1ccccc1)CCC2
InChIKey: DKTMBNIKVHVBIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 310.44, ALogP 3.47, HBA 3, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1cc(Cl)ccc1Cl)CCC2
InChIKey: KFHMSZURQLIYFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CCCC(C(=O)N[C@H](C=O)CC(=O)O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: DOXHHNBSNRBIQZ-SFVWDYPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.56, ALogP 1.67, HBA 8, HBD 5, PSA 187.17, QED 0.25
Compound (SMILES): COc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: MCBGVICRZDZRGI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.47, ALogP 3.34, HBA 6, HBD 2, PSA 120.33, QED 0.29
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cc1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: SDNJSAZVRAOZFX-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.48, ALogP 0.33, HBA 8, HBD 5, PSA 187.17, QED 0.29
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1C(C)C
InChIKey: IIJYSCRXMTUPAN-DHIUTWEWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.59, ALogP 5.58, HBA 6, HBD 1, PSA 77.76, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor ligand binding domain assessed as inhibition of SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc2c(O)c(C(c3ccccc3)C3CC3)c(=O)oc2c1
InChIKey: DXXWPNILFQDFMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.36, ALogP 4.05, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): Nc1nc(N)c([N+](=O)[O-])c(OCc2ccccc2)n1
InChIKey: VLVHHGNPHBVEIG-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 261.24, ALogP 1.13, HBA 7, HBD 2, PSA 130.19, QED 0.62
Compound (SMILES): COc1ccc(CCNC2CCCc3c2ccc(=O)n3CC=C(C)C)cc1OC
InChIKey: YUEBXFZUTRWBIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.53, ALogP 4.04, HBA 5, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(C(F)(F)F)c1)CCC2
InChIKey: NCZWWSWZQAWLGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.92, ALogP 5.7, HBA 3, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): Cn1c2c(ccc1=O)C(NCCCc1ccccc1)CCC2
InChIKey: BYOVUVNGBWAVCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 48440 nM (pChEMBL 4.320000171661377)
Descriptors: MW 296.41, ALogP 2.99, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1cc(Cl)cc(Cl)c1)CCC2
InChIKey: KUBUJASAOIYSFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1cccc(Cl)c1)CCC2
InChIKey: GDVFHFMHDFUEFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.92, ALogP 4.68, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(C)=CCn1c2c(ccc1=O)C(NCCc1ccccc1Cl)CCC2
InChIKey: JIEGOIANEFFTCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.92, ALogP 4.68, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(C)n1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: RBNPZZCPXPUOFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 34520 nM (pChEMBL 4.460000038146973)
Descriptors: MW 379.33, ALogP 4.95, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Cc2cccc(NS(N)(=O)=O)c2)cc1
InChIKey: AHQFJHLAKKUZDL-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 658.84, ALogP 3.17, HBA 7, HBD 3, PSA 159.34, QED 0.21
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
InChIKey: QOWUCUBSJPNTJS-BHETYADTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.69, ALogP 6.48, HBA 6, HBD 3, PSA 117.87, QED 0.26
Compound (SMILES): COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c3ccc(O)c(C(=O)O)c3)c3ccccc3)oc12
InChIKey: DRIYGXGXJAEILB-AKRCKQFNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 653.67, ALogP 3.32, HBA 10, HBD 5, PSA 222.43, QED 0.09
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIKey: JEWUJHSVLFLQKM-JWIMYKKASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 718.57, ALogP 5.13, HBA 9, HBD 5, PSA 213.2, QED 0.08
Compound (SMILES): O=C(O)C[C@H](NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1)C(=O)CSCc1ccccc1Cl
InChIKey: GFLRQFSYBSQZCX-NASUQTAISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 677.2, ALogP 4.44, HBA 8, HBD 5, PSA 187.17, QED 0.12
Compound (SMILES): CSCC(=O)[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: YUPJTVWXRSLXQE-IJHRGXPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 566.65, ALogP 2.21, HBA 8, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccsc1
InChIKey: DOAJKJHZRMKAKQ-LBAUFKAWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 512.56, ALogP 1.54, HBA 8, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): COCc1cc(=O)c(O)co1
InChIKey: LTCGBZPUCMZJRJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 156.14, ALogP 0.49, HBA 4, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCc1ccc2ccccc2c1
InChIKey: XFEZYHAUMXJDJK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.51, ALogP 5.06, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: VDHXMGDNYPADGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 492.56, ALogP 4.42, HBA 7, HBD 1, PSA 118.57, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCO)c3ccnn3-c3ccccc3)cc2)c1
InChIKey: YWRAQPIZHMBUOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.5, ALogP 3.64, HBA 7, HBD 1, PSA 118.57, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIKey: PZKFCRKTLSODBO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 2.33, HBA 7, HBD 1, PSA 80.4, QED 0.67
Compound (SMILES): Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCc1ccccc1
InChIKey: CUFOJOONYVOYAY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (AK)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.47, ALogP 2.48, HBA 6, HBD 1, PSA 77.16, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)OCc2cccnc2)cc1
InChIKey: HPEVCYWOILVYJW-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.74, ALogP 4.51, HBA 7, HBD 1, PSA 109.27, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
InChIKey: KRHPBWNETCEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C9 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CCCCCCn1c2c(ccc1=O)C(NCCc1ccc(Cl)c(Cl)c1)CCC2
InChIKey: VEKMGIAEUKTPKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Acetylcholinesterase inhibitory activity in rat striatal homogenates
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.41, ALogP 5.95, HBA 3, HBD 1, PSA 34.03, QED 0.51