lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: FDOOJSUSIHNGDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 714.79, ALogP -0.45, HBA 14, HBD 6, PSA 285.38, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: JIADIKISVDGGIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 758.8, ALogP -4.95, HBA 18, HBD 8, PSA 369.36, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: KZNXIJZQOGJVRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.6, ALogP -2.12, HBA 10, HBD 5, PSA 226.1, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: YQENDBWLAHLCLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 548.57, ALogP -2.16, HBA 10, HBD 5, PSA 226.1, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: XKHSVUSPZVNCOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.52, ALogP -3.51, HBA 12, HBD 6, PSA 262.52, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DRORTRSPMCSAOG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.53, ALogP 6.28, HBA 4, HBD 0, PSA 55.61, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(Br)c1
InChIKey: XFKNKZCLIYXGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.26, ALogP -0.7, HBA 6, HBD 5, PSA 150.62, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: BKACBKGNKYLDDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.17, ALogP 4.64, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): [N-]=[N+]=NCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: QGPCJITWIDSYPE-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.18, ALogP 5.05, HBA 4, HBD 1, PSA 103.89, QED 0.4
Compound (SMILES): N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: NPYUCZYMUQVUOU-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.17, ALogP 4.65, HBA 4, HBD 1, PSA 78.92, QED 0.75
Compound (SMILES): O=P(O)(O)C(Oc1ccc(O)cc1)P(=O)(O)O
InChIKey: FCBNUTOTWPYDNT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 284.1, ALogP 0.41, HBA 4, HBD 5, PSA 144.52, QED 0.5
Compound (SMILES): CC(Oc1ccc(O)cc1O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LURPGLVEQBFEPB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.12, ALogP 0.51, HBA 5, HBD 6, PSA 164.75, QED 0.43
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)(O[C@@H]1CC[C@@H](O)C[C@@H]1O)P(=O)(O)O
InChIKey: YDQZCZHFKYWOHX-FRRDWIJNSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.27, ALogP 0.53, HBA 5, HBD 6, PSA 164.75, QED 0.38
Compound (SMILES): O=P(O)(O)C(Oc1ccc(O)cc1O)P(=O)(O)O
InChIKey: ZRMOHYXRFUIHND-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Tested for the inhibitory activity against recombinant bovine brain myo-inositol monophosphatase
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 300.1, ALogP 0.12, HBA 5, HBD 6, PSA 164.75, QED 0.42
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: IMIUBDGXYBCWQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 591.62, ALogP -1.23, HBA 12, HBD 5, PSA 238.99, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: KIRCGKZULASNTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 613.63, ALogP -3.48, HBA 14, HBD 6, PSA 280.98, QED 0.05
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)NCC[C@]314
InChIKey: QWKWAYNQLADTEK-ZLDJGOMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was evaluated for binding affinity against Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.45, HBA 4, HBD 4, PSA 77.51, QED 0.5
Compound (SMILES): COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(Cc3cccc(C(C)=O)c3)C(=O)N2Cc2cccc(C(C)=O)c2)cc(OC)c1
InChIKey: ZSYJEFDOEYIEPI-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 710.82, ALogP 5.51, HBA 9, HBD 2, PSA 135.07, QED 0.16
Compound (SMILES): CC(=O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(C)=O)c3)[C@H](Cc3ccc4c(c3)OCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)OCO3)ccc1F
InChIKey: WKVUZGXALWGBQC-RGXXHLTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 714.72, ALogP 5.21, HBA 9, HBD 2, PSA 135.07, QED 0.21
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H](Cc3ccc4c(c3)OCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)OCO3)c1
InChIKey: DQRSUYGZTXMPLM-RGXXHLTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 678.74, ALogP 4.93, HBA 9, HBD 2, PSA 135.07, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCCNCC(=O)O)cc1
InChIKey: KJUIXBZLBFLJDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 358.42, ALogP -1.74, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccc4c(c3)CCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)CCO3)c1
InChIKey: GRZXUXXLRTYPJR-HVYOWVPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 648.8, ALogP 5.02, HBA 7, HBD 4, PSA 106.53, QED 0.19
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccc4c(c3)CCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)CCO3)c1
InChIKey: FOVRWBMYYSFRJC-VPZGHRDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 620.75, ALogP 4.1, HBA 7, HBD 4, PSA 134.51, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+]
InChIKey: PFIUBGIRXRRCLN-IQYXFBBMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.37, ALogP -0.7, HBA 9, HBD 1, PSA 145.52, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O)CC(=O)O
InChIKey: CBYCNLHEUYGUFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: DWMKRKRXPAXKQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 759.81, ALogP -1.99, HBA 14, HBD 5, PSA 294.54, QED 0.07
Compound (SMILES): Oc1nc(O)c2nc(O)[nH]c2n1
InChIKey: LEHOTFFKMJEONL-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 168.11, ALogP -0.53, HBA 6, HBD 4, PSA 115.15, QED 0.42
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: FGJNMAJEJDHONV-NTCAYCPXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 468.47, ALogP -3.59, HBA 11, HBD 4, PSA 225.79, QED 0.23
Compound (SMILES): N#Cc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: BPPCESTVOKDZOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.54, ALogP 6.24, HBA 3, HBD 0, PSA 36.26, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QJEBAPXHCKKADR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 489.53, ALogP 7.39, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: WTCMMOXDVFNILI-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.21, ALogP 5.15, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1Cc1ccc(O)cc1
InChIKey: KWQSZJFNIYQWFS-PQFLWIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 654.72, ALogP 4.02, HBA 9, HBD 4, PSA 141.39, QED 0.22
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1Cc1ccc(CO)cc1
InChIKey: UMKGIYRNMMTPJS-RGXXHLTKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 682.77, ALogP 3.6, HBA 9, HBD 4, PSA 141.39, QED 0.2
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1Cc1ccc2ccccc2c1
InChIKey: RLJQWYVDXNSZRV-PRQNBZSOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 722.84, ALogP 6.92, HBA 7, HBD 2, PSA 100.93, QED 0.18
Compound (SMILES): COC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: DIVPNPUSILMZHH-XHPJXEBOSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.34, ALogP -1.09, HBA 9, HBD 1, PSA 145.52, QED 0.66
Compound (SMILES): COC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+]
InChIKey: DZFSSCWTCNNODR-XHPJXEBOSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 357.34, ALogP -1.09, HBA 9, HBD 1, PSA 145.52, QED 0.66
Compound (SMILES): CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: AWDIQYUANJJJNC-IQYXFBBMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.37, ALogP -0.7, HBA 9, HBD 1, PSA 145.52, QED 0.66
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
InChIKey: GLEVLJDDWXEYCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Anti-oxidant activity in DPPH radical scavenging assay; n=3-4
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 250.29, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CN1CCOc2ccc(C[C@@H]3[C@H](O)[C@@H](O)[C@@H](Cc4ccc5c(c4)N(C)CCO5)N(Cc4ccccc4)C(=O)N3Cc3ccccc3)cc21
InChIKey: SMDNSMSAGVSMIP-HVYOWVPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 648.8, ALogP 4.73, HBA 7, HBD 2, PSA 88.95, QED 0.29
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)CCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)CCO3)N1Cc1ccccc1
InChIKey: CPUYSKJCJDRZOR-VPZGHRDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 590.72, ALogP 4.94, HBA 5, HBD 2, PSA 82.47, QED 0.3
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1Cc1ccccc1
InChIKey: AUTHLCQFZJFGMT-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 606.77, ALogP 7.38, HBA 3, HBD 2, PSA 64.01, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(I)c1
InChIKey: VRRAAIFEORRYBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 640.46, ALogP 2.39, HBA 8, HBD 5, PSA 173.5, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Cl)c1
InChIKey: NSZSDCMKMYBNMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 549.01, ALogP 2.43, HBA 8, HBD 5, PSA 173.5, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(F)c1
InChIKey: QTDBZSVDFUFALO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 532.55, ALogP 1.92, HBA 8, HBD 5, PSA 173.5, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Br)c1
InChIKey: HHWWPSHUEGDXOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 593.46, ALogP 2.54, HBA 8, HBD 5, PSA 173.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: ABKUNMXQTDTBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: OCBZPIHVMSMCBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 731.76, ALogP -2.07, HBA 14, HBD 5, PSA 294.54, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: ZEDBWMYOHLASAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 716.75, ALogP -0.51, HBA 16, HBD 4, PSA 279.78, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: ODQSKSANXRNVJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 630.66, ALogP -2.66, HBA 12, HBD 8, PSA 283.66, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: XLUJNNWFCWZEFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: DWFFGVCDBVRKDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 658.71, ALogP -1.37, HBA 12, HBD 4, PSA 254, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: PMWHBQQMXFGOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 630.65, ALogP -1.46, HBA 12, HBD 4, PSA 254, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: NDQQXHWIXUDDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 549.56, ALogP -2.33, HBA 11, HBD 6, PSA 238.13, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: SQBOZXKVBSJTDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 454.44, ALogP -3.02, HBA 11, HBD 5, PSA 233.42, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XTZXTLXIWFMTKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 543.6, ALogP 1.93, HBA 9, HBD 4, PSA 170.7, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(NC/C=C/C#CC(C)(C)C)c1
InChIKey: MCLSZLNYWHANEP-FNORWQNLSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.38, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(=O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(C)=O)c3)[C@H](Cc3ccc4c(c3)OCCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)OCCO3)ccc1F
InChIKey: YHKWCKXVLPYUKQ-HVPIWBAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 742.77, ALogP 5.29, HBA 9, HBD 2, PSA 135.07, QED 0.21
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)[C@H](Cc3ccc4c(c3)CCO4)[C@H](O)[C@@H](O)[C@H]2Cc2ccc3c(c2)CCO3)c1
InChIKey: HSNYTGTZBQKMTG-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 674.79, ALogP 5.34, HBA 7, HBD 2, PSA 116.61, QED 0.22
Compound (SMILES): COC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)c1C(=O)OC.[Na+]
InChIKey: UPUNTTJBLIXWBN-YPABWIEHSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.38, ALogP -1.3, HBA 11, HBD 1, PSA 171.82, QED 0.57
Compound (SMILES): COc1cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(OC)cc(OC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc(OC)c1
InChIKey: LLIXCTOZLODPSK-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.75, ALogP 5.1, HBA 7, HBD 2, PSA 100.93, QED 0.23
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)c(OC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1OC
InChIKey: FSFMSQDLEGJAJG-PQFLWIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 626.75, ALogP 5.1, HBA 7, HBD 2, PSA 100.93, QED 0.23
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCO3)N1Cc1ccccc1
InChIKey: QMNHBQAFCJWMJT-RJNBBFARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 Protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 594.66, ALogP 4.53, HBA 7, HBD 2, PSA 100.93, QED 0.31
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIKey: INKBVRKDEQLILX-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.48, ALogP 1.76, HBA 6, HBD 4, PSA 150.39, QED 0.26
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)c1ccccc1O)c1ccccc1O
InChIKey: YQGJFQHDIJVMCX-BSYVCWPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.59, ALogP 0.07, HBA 11, HBD 4, PSA 191.65, QED 0.28
Compound (SMILES): CCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: BHTZPLFMKHSPED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 325.46, ALogP 3.7, HBA 4, HBD 1, PSA 37.39, QED 0.93
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCNC(=O)CCl)C(=O)O)cc1
InChIKey: OUKAYMHBMLAPDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.99, ALogP 0.93, HBA 10, HBD 5, PSA 202.34, QED 0.16
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)CBr)C(=O)O)cc1
InChIKey: WXMBKFZXKKLCII-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 560.41, ALogP 0.69, HBA 10, HBD 5, PSA 202.34, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ODBQQEGUBFGYFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.85, ALogP 7.51, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: JDBOTXIRNSWBCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.8, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(F)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: CJNRYADMDGMDSD-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 300.29, ALogP 4.12, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): COC(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: XZYYGFGRVRYPJO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 282.3, ALogP 3.98, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: KIHWFGPEVOYWTR-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.77, ALogP 4.64, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)(C)C#C/C=C/CNc1cccc2oc(=O)ccc12
InChIKey: NQVICCSNIBMKIW-GQCTYLIASA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.36, ALogP 3.81, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: VESLPAFULFVXBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 464.43, ALogP -1.73, HBA 8, HBD 5, PSA 207.64, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: XRYIGRCTVWSVLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.5, ALogP -1.29, HBA 11, HBD 4, PSA 217.73, QED 0.18
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: INKBVRKDEQLILX-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 456.48, ALogP 1.76, HBA 6, HBD 4, PSA 150.39, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: WIYSUXBFHUQGRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 562.55, ALogP -2.38, HBA 11, HBD 5, PSA 245.38, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: CHAXERHPYAAFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: OQHHRCKUFDNVQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(OC)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: HVUKSIDSDJXZGN-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.33, ALogP 3.99, HBA 5, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): COC(=O)Nc1ccc(C)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: YBPAOCYRRSRNCQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.33, ALogP 4.29, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)O
InChIKey: GNLRUICVEVFNCE-FHWLQOOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.47, ALogP 2.73, HBA 5, HBD 3, PSA 130.16, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: HUVYJGQARDGDMN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.56, ALogP 6.38, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: UXPULEPNXGJELS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.88, ALogP -1.22, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: MDRUXUQQXNFEGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 474.49, ALogP -2.15, HBA 8, HBD 5, PSA 207.64, QED 0.19
Compound (SMILES): Nc1nc(N)c(CCNc2cc(F)c(F)cc2[N+](=O)[O-])c(O)n1
InChIKey: OQFZBIBWLZFXAQ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibitory activity against Glycinamide ribonucleotide transformylase (GAR Tfase) after 3 min at 250 uM
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.26, ALogP 1.19, HBA 8, HBD 4, PSA 153.22, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: NIYUBSMBQZFXKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: GMDCWQKESXVLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: IXBHIQKODCOORP-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.65, ALogP 3.57, HBA 7, HBD 3, PSA 130.16, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: XDWOCQPSGFPLNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O
InChIKey: GPWNTISTAHETDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: QEVSQSRLGRLELI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 563.58, ALogP -1.69, HBA 11, HBD 4, PSA 223.3, QED 0.1
Compound (SMILES): CSC1(SC)C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIKey: LUBUWWJQDKOGJU-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 532.67, ALogP 3.82, HBA 7, HBD 3, PSA 130.16, QED 0.18
Compound (SMILES): COc1ccccc1CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VZFMTXQAXOANPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.56, ALogP 6.38, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: LRADDEITIGOBAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 649.66, ALogP -1.89, HBA 14, HBD 5, PSA 267.5, QED 0.07
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: XWWOZWMZWMFCLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 626.44, ALogP -1.72, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O
InChIKey: XBLYYDDTTORRLT-GJHDBBOXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: OBISBDQBCPFOOQ-DSITVLBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 548.64, ALogP 4.56, HBA 6, HBD 3, PSA 130.16, QED 0.22
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChIKey: GNLRUICVEVFNCE-QYZOEREBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung angiotensin I converting enzyme (ACE) using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 458.47, ALogP 2.73, HBA 5, HBD 3, PSA 130.16, QED 0.31
Compound (SMILES): Clc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BMADRCROWSEDCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 420, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PRQJTMVANYBIPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.45, ALogP 6.86, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: KPZSOSRRNOIKIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-PSLXWICFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-FATZIPQQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was tested for agonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: RLBWTAMPOFOGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)c(Cl)c1
InChIKey: IPCQXGGKVAGOKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 757.63, ALogP -0.33, HBA 12, HBD 6, PSA 278.06, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)c(F)c1
InChIKey: AGZFZUWEZRMIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 724.72, ALogP -1.36, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-IQEJBZLHSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-PCVHJOEJSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: POFVJKOCBGVKKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 576.58, ALogP -2.34, HBA 11, HBD 5, PSA 245.38, QED 0.1
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: HXSHKIDYCUOFFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c1
InChIKey: PYWOQRVTPOCTMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PHFFXGUUXGOEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 575.6, ALogP -2.76, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: LCCYHYMLBZWLLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: NIOHYKBDYABMQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: AAXOJAXCFROOJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 572.62, ALogP 2.36, HBA 11, HBD 4, PSA 183.59, QED 0.15