lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccc(F)cc1-3
InChIKey: OHLMRBMVXRKABN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity by cotransfection assay against human Progesterone receptor in T47D cells
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CCC#CC#CCN(C)c1cccc2c1CCC(=O)N2
InChIKey: QKLQLNRQVUXLDG-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 266.34, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: AOHBSZZHKFIDMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.45, ALogP -2.37, HBA 9, HBD 6, PSA 219.67, QED 0.16
Compound (SMILES): CN(CCCC#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: BAHMRGBDCOVTHS-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 8.95 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.43, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CN(C/C=C\C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: VSNGZUTZRHENIM-ALCCZGGFSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ONKCOSCHJAFALI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 626.63, ALogP -4.13, HBA 14, HBD 7, PSA 303.06, QED 0.06
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: BUPGPOBWZWXNCY-KNTRCKAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 569.58, ALogP -4.2, HBA 13, HBD 5, PSA 266.33, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: ZZJKKUWYWYKHBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 555.55, ALogP -3.63, HBA 13, HBD 6, PSA 273.96, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: OOLIXLGXVWZENE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 997.68, ALogP -2.37, HBA 16, HBD 9, PSA 420.46, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: ZTPWMQJROAZXLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCCNCC(=O)O)cc1
InChIKey: BKRRUHIWMGGQTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 359.4, ALogP -1.32, HBA 7, HBD 4, PSA 147.82, QED 0.28
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCS[C@H]1C(=O)O
InChIKey: UJKCPFZOBMSIJL-HKUYNNGSSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 458.52, ALogP 2.7, HBA 6, HBD 3, PSA 130.16, QED 0.3
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-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 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1cccc(Br)c1
InChIKey: CVCMDSPOHSKOKC-JTQLQIEISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.29, ALogP 2.87, HBA 3, HBD 5, PSA 120.1, QED 0.35
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CSC[C@H]1C(=O)O
InChIKey: HBIRBOIOQFGUIS-ROUUACIJSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.52, ALogP 2.7, HBA 6, HBD 3, PSA 130.16, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCC(=O)O)cc1
InChIKey: LDBNURSRUZWGJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.35, ALogP -1.33, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: MBHBEOHPWCUFJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.35, ALogP -1.75, HBA 7, HBD 5, PSA 179.13, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: ICVMJXJRTYOTJH-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 432.48, ALogP -0.87, HBA 10, HBD 4, PSA 169.94, QED 0.24
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: QVVDVENEPNODSI-TZNXUKFXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory activity against Protein kinase C beta isoform (PKC) from pig spleen.
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 955.15, ALogP -8.86, HBA 13, HBD 19, PSA 595.22, QED 0.02
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Br)cc1
InChIKey: FORZBZGLKHGUCF-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 433.39, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: DWBFQADAHYGPMY-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.5, ALogP 4.18, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): CCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccccc1
InChIKey: DRRWDUBIDCVQJX-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.47, ALogP 3.79, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1C
InChIKey: DAJAUHDJUTUWBT-AGYLBUKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.68, ALogP 6.56, HBA 4, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: AJQVMTUVJCXJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.43, ALogP -0.89, HBA 9, HBD 4, PSA 160.71, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1cccc(-c2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cc2)c1
InChIKey: OYWPKJMMVVHGCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 569.55, ALogP 6.93, HBA 4, HBD 1, PSA 82.7, QED 0.12
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCCNCC(=O)O)c1
InChIKey: GBEZGLZYWJFSKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)OP(=O)(O)CCCCc2ccccc2)C1
InChIKey: CFYJLONIQYEPQR-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486.57, ALogP 3.13, HBA 6, HBD 3, PSA 130.16, QED 0.27
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Mixed type inhibition of recombinant human DAO expressed in drosophila S2 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCCNCC(=O)O)cc1
InChIKey: KLRSNJSQARLXEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.38, ALogP -1.36, HBA 7, HBD 4, PSA 147.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: QFCGVYWFSUYMGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.36, ALogP -1.58, HBA 6, HBD 4, PSA 167.1, QED 0.41
Compound (SMILES): CCN1CCC(COc2nc3ccccc3c3c2CCCCN3)CC1
InChIKey: AMRCESOKVVHRSH-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): COC(=O)C1=CC(CO)=COc2oc3cccc(O)c3c(=O)c21
InChIKey: LJNGMSGIOXTZLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.27, ALogP 1.32, HBA 7, HBD 2, PSA 106.2, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3n2C)c1
InChIKey: GLPQMUJVUIUQJE-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.79, ALogP 4.38, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3n2C)c1
InChIKey: GFFYBPUGWWALKZ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 329.79, ALogP 4.38, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIKey: JIRRQHFGEPCVJU-QFIPXVFZSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.52, ALogP 3.56, HBA 7, HBD 3, PSA 148.62, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: UNUQONUFWDAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 846.91, ALogP -4.92, HBA 20, HBD 8, PSA 387.82, QED 0.03
Compound (SMILES): C[C@H](NC(=O)C(NC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1)c1cccc(Br)c1
InChIKey: CYHCXTJUTDNJEJ-ZDGMYTEDSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 494.39, ALogP 4.47, HBA 3, HBD 5, PSA 120.1, QED 0.25
Compound (SMILES): CC(C)(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: NJWXFBCPKMPBSC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.43, ALogP 2.14, HBA 3, HBD 5, PSA 120.1, QED 0.4
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-LBPRGKRZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCC(=O)O)n1
InChIKey: YGALQYCPWNNWDX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.4, ALogP 2.34, HBA 6, HBD 3, PSA 125.82, QED 0.56
Compound (SMILES): C[C@H]1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: PZQCNOKCBJYQHG-OWJWWREXSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.93, ALogP 7.19, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIKey: CBAUDUNOWXOJGT-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.72, ALogP 4.33, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: XGCAKIBCAUOWMD-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.8, ALogP 5.2, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: XWLKZMDKSFVNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 387.44, ALogP -0.85, HBA 8, HBD 5, PSA 163.51, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCCNCC(=O)O)s1
InChIKey: REIGVLGTWNLCMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 409.45, ALogP -3.11, HBA 10, HBD 6, PSA 205.5, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: UHLGJGLIMGHELQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 859.53, ALogP -0.76, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: FDQVIZWYDGHVRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 770.63, ALogP -0.97, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: RRMBASFKPHAUAN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 401.47, ALogP 3, HBA 3, HBD 5, PSA 120.1, QED 0.31
Compound (SMILES): CSCSc1nc(O)c(C)c(Cc2ccccc2)n1
InChIKey: MGXSNAKNRJJSAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for enzymatic inhibitory activity against recombinant HIV reverse transcriptase
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 292.43, ALogP 3.49, HBA 5, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(CO)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: XGBRBTLQKWWZHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.39, ALogP 4.39, HBA 4, HBD 1, PSA 65.63, QED 0.31
Compound (SMILES): CN(C)C(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: MKNJXDNFBZJSIE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.44, ALogP 4.6, HBA 4, HBD 0, PSA 65.71, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: ZEYKKDIJNGWYAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.4, ALogP 4.52, HBA 4, HBD 1, PSA 82.7, QED 0.27
Compound (SMILES): Clc1ccc(C(Cc2ccncc2)c2ccc3c(c2)OCCO3)cc1
InChIKey: QYKYNAOKCRIEAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.83, ALogP 4.88, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
InChIKey: VYNGKPAXDYPIGN-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.74, ALogP 4.63, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: QJFAVKLUVIJYND-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.79, ALogP 4.81, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): Cc1ccc2oc(-c3cc(NC=O)ccc3Cl)nc2c1
InChIKey: ANSVAAPLRZVPSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 286.72, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory concentration Beta-2 adrenergic receptor in Guinea pig trachea
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](COC)[C@@H](OC)C[C@H]1C)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIKey: LFNRBXYSRMFURY-IYZLPRCESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to displace radiolabeled FK-506 derivative from FK506 binding protein 12
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 623.78, ALogP 3.1, HBA 10, HBD 2, PSA 141.06, QED 0.13
Compound (SMILES): CCNC(=O)OCc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: MTYRVCFVHPJKJN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 508.47, ALogP 5.14, HBA 5, HBD 1, PSA 83.73, QED 0.22
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(COc3ccc(F)cc3)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: FEFSLMNTYQAHQW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.48, ALogP 6.62, HBA 4, HBD 0, PSA 54.63, QED 0.12
Compound (SMILES): CC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: UWNPJVFSZBPJQO-UHFFFAOYSA-N
Target: Carnitine O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43155
Assay: Tested against pigeon breast carnitine acyltransferase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 202.25, ALogP -1.66, HBA 3, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): [O-][n+]1cc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc(OC(F)F)c1OC(F)F
InChIKey: WRBBAAICBLTVQL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.8, ALogP 4.95, HBA 4, HBD 0, PSA 58.29, QED 0.28
Compound (SMILES): FC(F)Oc1ccc(C(Cc2ccncc2)c2ccc(Cl)cc2)cc1OC1CCCC1
InChIKey: UQVHAWXUKZRMTH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.92, ALogP 7.03, HBA 3, HBD 0, PSA 31.35, QED 0.37
Compound (SMILES): C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CC[C@H](OC)[C@@H](COC)O1)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIKey: ILXCQQSOKLDFSB-KBXSHYDDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to displace radiolabeled FK-506 derivative from FK506 binding protein 12
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 609.76, ALogP 2.86, HBA 10, HBD 2, PSA 141.06, QED 0.13
Compound (SMILES): C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CCCCO1)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIKey: JJHVACFUJMOMTR-FSJIOMOZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to displace radiolabeled FK-506 derivative from FK506 binding protein 12
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 535.68, ALogP 3.22, HBA 8, HBD 2, PSA 122.6, QED 0.18
Compound (SMILES): CCNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: XBBWPKPECQYWAW-RUZDIDTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.59, ALogP 5.93, HBA 4, HBD 2, PSA 72.48, QED 0.42
Compound (SMILES): CNC(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: PMQUPVKJGDJJHJ-XMMPIXPASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.56, ALogP 5.54, HBA 4, HBD 2, PSA 72.48, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(N)=O)c2)cc1OC1CCCC1
InChIKey: HXZRMELKVREISO-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 5.28, HBA 4, HBD 2, PSA 86.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cc2)nc1
InChIKey: ONHWYOXYXVKPFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory concentration against human PDE4A isoform using a construct representing the common region of spliced variants expressed as GST-fusion protein in Sf9 cells
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 526.49, ALogP 5.83, HBA 5, HBD 0, PSA 75.36, QED 0.11
Compound (SMILES): O=c1oc2cc(OCC(O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]
InChIKey: RDQUKXHNHWGTLC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.91, ALogP 2.62, HBA 9, HBD 2, PSA 129.52, QED 0.28
Compound (SMILES): N#CN=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HXLIUQHKODYZTF-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.67, ALogP 4.79, HBA 4, HBD 2, PSA 83.09, QED 0.32
Compound (SMILES): N#CN=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1
InChIKey: IDJJIONXVHIMRD-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 542.77, ALogP 5.55, HBA 4, HBD 2, PSA 83.09, QED 0.43
Compound (SMILES): CSCSc1nc(O)c(C(C)C)c(Cc2ccccc2)n1
InChIKey: XLGHKMOZFKHHSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for enzymatic inhibitory activity against recombinant HIV reverse transcriptase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 320.48, ALogP 4.31, HBA 5, HBD 1, PSA 46.01, QED 0.49
Compound (SMILES): CCc1c(O)nc(SCSC)nc1Cc1ccccc1
InChIKey: ZBJRMWHGLCGQSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for enzymatic inhibitory activity against recombinant HIV reverse transcriptase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.46, ALogP 3.75, HBA 5, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: GYKVWKUDZTYCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 737.72, ALogP -2, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)(Oc1ccc(O)cc1)P(=O)(O)O
InChIKey: LJMVXUCJLQRJDF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.22, ALogP 2.02, HBA 4, HBD 5, PSA 144.52, QED 0.48
Compound (SMILES): N#CN=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1
InChIKey: ZQDVGZSOJUVLLQ-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 514.71, ALogP 4.77, HBA 4, HBD 2, PSA 83.09, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: IMLDPPGUHDMXGH-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 314.77, ALogP 4.81, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)CC#N)ccc3Cl)nc2c1
InChIKey: QAMMJUCUXDHFEU-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 325.76, ALogP 4.31, HBA 4, HBD 1, PSA 78.92, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: FOMLMROSGVVUGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 746.81, ALogP -1.34, HBA 14, HBD 4, PSA 272.46, QED 0.07
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase N155H mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): O=C(NCc1cccc(CC(Oc2ccc(O)cc2)(P(=O)(O)O)P(=O)(O)O)c1)c1ccc(Cl)c(Cl)c1
InChIKey: BSINHOGPWWRUMD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.26, ALogP 4.26, HBA 5, HBD 6, PSA 173.62, QED 0.2
Compound (SMILES): C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1
InChIKey: WWJFFVUVFNBJTN-VHDFTHOZSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08004
Assay: Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]N-Acetylglucosamine after 90 mins
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 495.45, ALogP -3.48, HBA 12, HBD 8, PSA 250.32, QED 0.18
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]
InChIKey: ONMPZRGRFSUUCZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 473.91, ALogP 3.65, HBA 8, HBD 1, PSA 109.29, QED 0.23
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccccc32)O1
InChIKey: PMNDYZJDVPWROM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibitory concentration was determined against partially purified calf lens aldose reductase using glyceraldehyde as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 0.93, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): C[C@@]12CCCN1C[C@H](c1ccccc1)c1ccccc12
InChIKey: HWBOVEXXHCCNJK-MJGOQNOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 263.38, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(Cl)cc1
InChIKey: YHBBHOCDJPBEPD-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.9, ALogP 4.54, HBA 6, HBD 1, PSA 93.3, QED 0.46
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: YGSUZSCDPGGGFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.29, ALogP 7.32, HBA 3, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: HQXHMUYARFYKOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 507.26, ALogP 6.98, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIKey: MZCYTJFRTQOALO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.74, ALogP 4.63, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O
InChIKey: JKOCAAWWDVHWKB-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.12, ALogP 0.8, HBA 4, HBD 5, PSA 144.52, QED 0.51
Compound (SMILES): CCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: VFIRXLCSXJPLRU-SOFGYWHQSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 324.47, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: ZIZKDDDDUBHGRJ-SOFGYWHQSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 310.44, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)(C)C#C/C=C/CNc1cccc2c1CCC(=O)N2
InChIKey: WJIWZINPWRBGKM-GQCTYLIASA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 282.39, ALogP 3.59, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1OCc1ccccc1
InChIKey: WHVSAKYXLTUBMB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.46, ALogP 5.34, HBA 5, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): CCCCN(C(=O)CC(=O)O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LQEINRGWYJSJRV-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.69, ALogP 2.66, HBA 8, HBD 5, PSA 159.51, QED 0.18
Compound (SMILES): CNC(=O)[C@@H]1CCCNCCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UEXHODHUQXSZDN-AABGKKOBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.56, ALogP 0.91, HBA 6, HBD 5, PSA 128.79, QED 0.33
Compound (SMILES): C[C@]1(Cn2nncc2C(=O)[O-])[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+]
InChIKey: OUXPKOCXMYMZCB-KZAMLWFISA-L
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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.32, ALogP -1.18, HBA 8, HBD 2, PSA 156.52, QED 0.69
Compound (SMILES): C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+]
InChIKey: GBYDHJWYIHHEDS-KZAMLWFISA-L
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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.32, ALogP -1.18, HBA 8, HBD 2, PSA 156.52, QED 0.69
Compound (SMILES): Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OFSGGVHHSMAUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 229.29, ALogP 0.53, HBA 5, HBD 2, PSA 99.07, QED 0.7
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DWHIYVFXUXUJOW-KNTRCKAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 556.58, ALogP -3.55, HBA 13, HBD 4, PSA 244.25, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: GCIMULVLGYKICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.23, ALogP -0.49, HBA 6, HBD 4, PSA 167.1, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNCCNCC(=O)O)cc1
InChIKey: LODWKXFWEGBHFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 344.39, ALogP -1.79, HBA 6, HBD 5, PSA 150.62, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CNCCNCC(=O)O)cc1
InChIKey: PYYWGRCSJFTNGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.38, ALogP -1.96, HBA 7, HBD 6, PSA 162.65, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: OWTZPWVJINYGAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
InChIKey: WUXVVCVUHCWYDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: UNQRXDNHUDKYHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 718.77, ALogP -2.63, HBA 14, HBD 8, PSA 302.12, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: OFGFKHFASFIKBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)cc1
InChIKey: NLPBFUXSJVMCFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: DEXVQBKSPFDAGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.53, ALogP -1.7, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: UZHATVNWKBVHPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 744.85, ALogP -2.19, HBA 12, HBD 6, PSA 278.06, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: KEVBUCFEWCHIMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 716.79, ALogP -2.28, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QLAINDQUPRIUQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.52, ALogP -1.26, HBA 10, HBD 5, PSA 220.53, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: BWFWKLRLHQZLAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 817.86, ALogP -1.13, HBA 18, HBD 5, PSA 320.32, QED 0.05
Compound (SMILES): NS(=O)(=O)C1N=NC(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC2N=NC(S(N)(=O)=O)S2)CC(=O)O)CC(=O)O)S1
InChIKey: VZCOCGXPISHVHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 721.78, ALogP -4.51, HBA 18, HBD 7, PSA 349.58, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: NWZALETXBFNATO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Human carbonic anhydrase I
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 804.86, ALogP -0.48, HBA 18, HBD 4, PSA 298.24, QED 0.06