lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: BQZNGWRLXCQNSI-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 952.06, ALogP 1.35, HBA 14, HBD 10, PSA 344.43, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SFPMFCZXYBGJAR-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1003.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BUZWPRLSTPDGSQ-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 876.05, ALogP 1.04, HBA 11, HBD 11, PSA 264.39, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UITYOZKZFPMQOF-NNQXNFOKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 934.08, ALogP 0.88, HBA 12, HBD 12, PSA 301.69, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: QZRAXPZEBOYKID-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 893.08, ALogP 0.83, HBA 12, HBD 12, PSA 304.4, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HMZZZPUDXBITDY-DNGZEDCGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 903.07, ALogP 1.12, HBA 12, HBD 11, PSA 302.17, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CS)NC(=O)CCC(=O)Nc2ccc(cc2)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC1=O
InChIKey: HFHVOHKEMBUZCY-UEOAKFEPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 919.07, ALogP 1.09, HBA 12, HBD 12, PSA 307.48, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: FNBOPWDKOOFHTM-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 923.06, ALogP 1.15, HBA 13, HBD 11, PSA 321.52, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: YSCBRLXTMTYHMK-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 952.06, ALogP 1.35, HBA 14, HBD 10, PSA 344.43, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NYGFMHJKDBNTFT-GQXWJPSNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1070.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: IFJPPNMSIWSRDX-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 923.06, ALogP 1.15, HBA 13, HBD 11, PSA 321.52, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: YTKNXUJJRVGMTM-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 952.06, ALogP 1.35, HBA 14, HBD 10, PSA 344.43, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YGJYKNHKRWZTIL-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 919.08, ALogP 2.19, HBA 12, HBD 11, PSA 327.14, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: BZCORVKMPCMYEF-STXTTYQKSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1602.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: ONZALKRWJBRGHJ-VJHZTZQRSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1602.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC
InChIKey: LNBPPCFNDRANJB-OBYVLMSWSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to complement C3
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1606.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NCC(CCCCN)NC(=O)CNC(=O)C(CNCCN)CNCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DMDCNLGMRLTMHD-PLXGHWBHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-NT from human NTS1R expressed in WiDr cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1018.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(CC(=O)NCCCCCCNC(=O)CCSSCCNC(=O)C(CCCCNC(=O)CCCCC3SCC4NC(=O)NC43)NC(=O)c3ccc(N=[N+]=[N-])cc3)c3ccccc23)NC1=O
InChIKey: BLAMCUPCCCLUKP-ZEXHZIRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of flag tagged HDAC1 in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1412.86
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1cn(OC)c2ccccc12)[C@H](C)CC)C(=O)O
InChIKey: WGYDJUMLABBZSI-VWIQTCEGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of flag-tagged HDAC4 by pull-down assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 641.81, ALogP 2.98, HBA 8, HBD 4, PSA 173.06, QED 0.18
Compound (SMILES): CC(O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DJUZHNZMVHIRPJ-CDFSJCEMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor from rat brain.
Measurement: Ki = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(CP(=O)(O)OP(=O)(O)NP(=O)(O)O)SCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RTAYUEJXPJZOBR-SGAZCIHWSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable substrate (60 uM)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 637.4, ALogP -2.08, HBA 15, HBD 10, PSA 336.02, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)SCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: DNDIEDJCTKJQLE-SGAZCIHWSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibition constant was evaluated with kidney Methionine adenosyltransferase II form of rat methionine adenosyltransferase, when ATP was the variable substrate (60 uM)
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 638.38, ALogP -1.66, HBA 16, HBD 9, PSA 333.22, QED 0.11
Compound (SMILES): C#CC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HDHDZFOKOBYFND-DEVJFJGASA-N
Target: 2-oxoglutarate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6Y1R5
Assay: Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM [3H]NECA from rat brain membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.27, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DCRRZRVLEHSTSZ-ONBHVAQOSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibitory constant against rat liver Methionine adenosyltransferase I, activity expressed as Ki
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.21, ALogP -1.24, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): CCCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DTPQBXDJPLZKNI-LZRFXJGWSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18298
Assay: Inhibitory constant against rat kidney Methionine adenosyltransferase II, activity expressed as Ki
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 549.26, ALogP -0.46, HBA 14, HBD 7, PSA 279.13, QED 0.18
Compound (SMILES): CSC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIWGDIWPXDPMAH-DUGQTUNHSA-N
Target: S-adenosylmethionine synthase isoform type-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13444
Assay: Inhibitory constant against rat liver Methionine adenosyltransferase I, activity expressed as Ki
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 553.28, ALogP -0.94, HBA 15, HBD 7, PSA 279.13, QED 0.15
Compound (SMILES): CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(O)C(O)COC(N)=O
InChIKey: HPQZPRDMASVFQS-KNNMWSBRSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Compound was tested for the inhibitory activity against chitin synthetase
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 794.77, ALogP -3.19, HBA 15, HBD 11, PSA 359.23, QED 0.06
Compound (SMILES): NC(Cc1ccccc1)C(=O)N/C(=C/c1ccccc1)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: VDTGAKGMDNPMAV-KNHPDKIBSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Compound was tested for the inhibitory activity against chitin synthetase
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 579.57, ALogP -1.55, HBA 10, HBD 7, PSA 226.07, QED 0.14
Compound (SMILES): CCNC(O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5cc(C)on5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VVZNAPTWUAYRHJ-BUPJLPLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]R-PIA binding to Adenosine A1 receptor from rat brain membrane
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 589.59, ALogP 0.11, HBA 14, HBD 7, PSA 238.88, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC
InChIKey: SVSJNSUODBXQIG-RCNKGVCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 995.2, ALogP -2.05, HBA 13, HBD 15, PSA 400.05, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Calcein-AM efflux (Calcein-AM: 0.25 uM) in CEM/VLB100 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1101.44
Compound (SMILES): C=C(CC)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: RFXNFEOGLCADNR-QOZRZTDLSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 635.85, ALogP 4.1, HBA 7, HBD 3, PSA 121.77, QED 0.24
Compound (SMILES): CCCCCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: HLNCULXJFNWYKC-PKUMLTOPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 623.84, ALogP 3.93, HBA 7, HBD 3, PSA 121.77, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCP(=O)(OC)OC)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: KKKZOWKRDNZOQP-LAPNNGEVSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 689.79, ALogP 3.23, HBA 10, HBD 3, PSA 157.3, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: WMMGXRCXFKMSGF-YZQQIFRVSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 637.82, ALogP 3.11, HBA 8, HBD 3, PSA 138.84, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: VODSDFCUCFMZGN-RPKRYSFNSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 640.78, ALogP 1.64, HBA 9, HBD 5, PSA 171.1, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: FBOIQKKEKYJGGI-UJYFFLPMSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 651.81, ALogP 2.1, HBA 9, HBD 3, PSA 151.37, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@@H]1/N=C(\S)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: YLJIMTMXMYWMMG-YZQQIFRVSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 669.96, ALogP 5.53, HBA 8, HBD 3, PSA 105.36, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)N=C1S
InChIKey: RTKPITSFVVVAGQ-YZQQIFRVSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 669.96, ALogP 5.53, HBA 8, HBD 3, PSA 105.36, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: NXFALCZBQFKESM-AZDSTDOASA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 639.79, ALogP 2.3, HBA 9, HBD 3, PSA 148.07, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: CCDVRDJZGFEHAS-HGFVICLHSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 653.82, ALogP 2.08, HBA 9, HBD 4, PSA 159.07, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]2CCCCN2CC1=O
InChIKey: SIVWRIUCOPXNRQ-RPKRYSFNSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 625.77, ALogP 2.22, HBA 8, HBD 4, PSA 159.07, QED 0.28
Compound (SMILES): C=C([C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)CC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: FZFMUAZXNFWNCL-NHHPSZOVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal smooth muscle.
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1145.4
Compound (SMILES): CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIKey: NZWPFJNQOZFEDT-QZTJIDSGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]-C18 PAF binding to human platelet membrane Platelet activating factor receptor was determined
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 480.58, ALogP 4.51, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N(Cc1ccc(O)cc1)c1cccc(NC[C@H](CCCCN)NC(=O)OC(C)(C)C)c1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VTCHWKPDSGSTEU-DXUTUMGHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Tested for binding affinity against Neurotensin receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 698.91, ALogP 5.57, HBA 8, HBD 7, PSA 195.35, QED 0.09
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)C1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: UIBNVVULAWNCBI-UJUTWIMKSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 812.02, ALogP 1.5, HBA 9, HBD 7, PSA 240.57, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](CN[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
InChIKey: QXGQKFWHFUGJDS-CPMVAYJASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 837.04, ALogP -0.85, HBA 10, HBD 11, PSA 331.99, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@@H](NC[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KOENCZKDTYXAJY-VMDDQKJDSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 803.02, ALogP -1.05, HBA 10, HBD 11, PSA 331.99, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUNXSSAWBGADBB-AVUTVPCASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 851.02, ALogP -1.33, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC#Cc1ccc(C(=O)NCC#Cc2ccc(C(=O)N[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc2)cc1)[C@@H](C)O
InChIKey: VOSNXWCQZKQJOK-KGJSJPFOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity for Syk tandem SH2 domain in surface plasmon resonance assay (SPR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1474.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC#Cc1ccc(C(=O)NCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)cc1)[C@@H](C)O
InChIKey: CUIMMWZEXBOXRX-YIBBQWLCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity for Syk tandem SH2 domain in surface plasmon resonance assay (SPR)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 1431.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UTAIMHMEFWMDBI-HVVAZQHLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity for Syk tandem SH2 domain in surface plasmon resonance assay (SPR)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1481.44
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQTOEGVAOWZIFC-OAOGYFCRSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1093.33
Compound (SMILES): CO[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(=O)c3ccc4ccccc4c3)[C@H](OCCCc3cccc(CCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](OC)[C@H](O)[C@H](O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)c4ccc5ccccc5c4)c3)O[C@@H]2CO)[C@H](O)[C@@H](O[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O.[Na+].[Na+]
InChIKey: VFQVKMADWFLRDW-QDSCZZAQSA-L
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was evaluated for its inhibitory activity against adhesion of HL-60(human promyelocytic leukemia cells) to recombinant human soluble E-selectin (rhsE).
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 2024
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: DDUAFXJOTSEEBW-CPCISQLKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 15350 nM (pChEMBL 4.809999942779541)
Descriptors: MW 299.28, ALogP 1.07, HBA 6, HBD 3, PSA 126.07, QED 0.72
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N
InChIKey: XADPPDMHSMASPD-PKTZIBPZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.59, ALogP 2.61, HBA 5, HBD 4, PSA 126.31, QED 0.32
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: RCMCRBZNHOYTQA-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against recombinant human calpain 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.63, ALogP 1.41, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: TZCYVPLNMOJUIL-LOONDKJGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 746.99, ALogP 1.1, HBA 10, HBD 9, PSA 255.23, QED 0.06
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3[nH]nc(C(N)=O)c3CC4)c2)CC1
InChIKey: LEBAFGAECYWBLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.47, ALogP 2.46, HBA 8, HBD 3, PSA 125.29, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): CCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: GQHQUZYTXNFEHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 516.53, ALogP 2.95, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: ALDLYIYZAMAOJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.55, ALogP 2.58, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
InChIKey: OCPMRHZHACWECI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.97, ALogP 3.17, HBA 9, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NCc2ccccc2)CCCC1
InChIKey: ORZMTTBNQZGLLD-YGPDHOBYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: 50% inhibitory concentration of competitive binding against human Peptidyl-prolyl isomerase activity using uncoupled assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 664.81, ALogP 0.84, HBA 7, HBD 6, PSA 194.49, QED 0.16
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)C1=O
InChIKey: KIXQRCRIBOFAHT-GQGRLGCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 705.99, ALogP 5.43, HBA 6, HBD 4, PSA 140.73, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: OBEBMOZTYJHEGE-SPHUHDBCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: FZNPXBBDYXQYLN-KFYDKIFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GKTACTKOCSBPJR-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(c1ccccc1)c1ccccc1)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: KZRQNWOEVPOLQO-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)CNC(=O)[C@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC
InChIKey: HYKBICDYDPTWDJ-SLICBABFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)CNC(=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)[C@H](C)CC
InChIKey: CGCBRXFRVJPFHT-MDVOOFEXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1
InChIKey: YHLPUFACGFCANE-KFYDKIFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 937.15, ALogP 3.61, HBA 9, HBD 9, PSA 270.78, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZLLZUVCWXGJJGJ-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UFAYTJZYHSQRAW-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: YHUAYRYAJHEOFC-YZQQIFRVSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 653.89, ALogP 4.32, HBA 8, HBD 3, PSA 122.1, QED 0.23
Compound (SMILES): CCC(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)SC(C)=O
InChIKey: ZMLFRAJSAWUTBS-JMUZYZKLSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Inhibitory activity against histone deacetylase (HDAC) from partially purified extracts of Eimeria tenella protozoal cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 697.94, ALogP 4.19, HBA 9, HBD 3, PSA 138.84, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FLYYNGHZBWJEHS-DHTODDSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1061.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC1=O
InChIKey: OHZAUIQSIDAXOV-MBHAOSHPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 607.75, ALogP 3.18, HBA 6, HBD 4, PSA 157.54, QED 0.17
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O
InChIKey: CSQVBMSEOLWQFW-VRFIERSRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 627.74, ALogP 2.99, HBA 8, HBD 3, PSA 184.89, QED 0.13
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)Cc2ccccc2)NC1=O
InChIKey: ONHTZJLXGIZPCI-SRHNDFAOSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.74, ALogP 2.62, HBA 6, HBD 3, PSA 141.75, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2O)NC1=O
InChIKey: PTHPLNHMLCUQHG-XKELZNELSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 607.75, ALogP 3.44, HBA 7, HBD 4, PSA 157.8, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cnc3ccccc3c2O)NC1=O
InChIKey: PTHPLNHMLCUQHG-MBHAOSHPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 607.75, ALogP 3.44, HBA 7, HBD 4, PSA 157.8, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(CC)c3ccccc3c2=O)NC1=O
InChIKey: QIRFIQOIPIMCJZ-SHUILBLCSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 635.81, ALogP 3.52, HBA 7, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCOc2ccccc2)NC1=O
InChIKey: HWYVSKGWENBBBO-IDSWSEBSSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.76, ALogP 3.28, HBA 6, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O
InChIKey: WSPZAXPNRNZYQV-SOJMTTIHSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 672.66, ALogP 4.3, HBA 5, HBD 4, PSA 140.47, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccc4c(ccn4C)c3)[nH]c3ccccc23)NC1=O
InChIKey: QYPHTJRLIJBSGN-OFJRSPDPSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 722.93, ALogP 5.69, HBA 6, HBD 4, PSA 145.4, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)Cc2ccccc2)NC1=O
InChIKey: LPLNOQJRDCBMJX-CLFZCTPNSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 596.77, ALogP 3.01, HBA 6, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2ccc3c(ccn3C)c2)NC1=O
InChIKey: XDKIIJAVVREZPB-SEEOCOAYSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 621.78, ALogP 3.19, HBA 7, HBD 3, PSA 146.68, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2c[nH]c3ccccc23)NC1=O
InChIKey: OHZAUIQSIDAXOV-XKELZNELSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 607.75, ALogP 3.18, HBA 6, HBD 4, PSA 157.54, QED 0.17
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)C(C)(C)C)NC1=O
InChIKey: MUZSIPXZOGAVSZ-LPXUDWAYSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 562.75, ALogP 2.82, HBA 6, HBD 3, PSA 141.75, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O
InChIKey: JPJYOPNEGMWFJL-RVNUKJHSSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 674.89, ALogP 4.72, HBA 7, HBD 3, PSA 140.81, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2Cl)NC1=O
InChIKey: JMMPUTVKLCAIID-LAFGWOFKSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.2, ALogP 4.39, HBA 6, HBD 3, PSA 137.57, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3cc(OC)cc(OC)c3)[nH]c3ccccc23)NC1=O
InChIKey: UCPPLLAVVTUHRE-JPLZCZSMSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 729.92, ALogP 5.22, HBA 7, HBD 4, PSA 158.93, QED 0.17
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2CN(OC)c3ccc(Br)cc32)NC1=O
InChIKey: VNUWHASDJQXRTJ-DTNJATEGSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 704.71, ALogP 4.13, HBA 7, HBD 3, PSA 137.15, QED 0.28
Compound (SMILES): CCCCCCCCCCC(=O)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: RNCSZGBXJLKGAX-CJZCYUFNSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 646.91, ALogP 5.3, HBA 6, HBD 3, PSA 141.75, QED 0.15
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccc(Br)cc23)NC1=O
InChIKey: VDYRVGYMGXRGMO-MPXKSZCZSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 702.69, ALogP 3.83, HBA 7, HBD 3, PSA 138.84, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BHYPIIUJEQHYIP-YWVQAIGBSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCCn1cc(C(=O)[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)c2ccccc21
InChIKey: GIVUNOYVRYOCFE-ARPQJKGZSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.83, ALogP 4.06, HBA 7, HBD 3, PSA 146.68, QED 0.17
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CC)c3ccccc23)NC1=O
InChIKey: SUWIMJYUHRRXMN-RGLBQOMHSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 621.82, ALogP 4.03, HBA 6, HBD 3, PSA 129.61, QED 0.31