lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)O
InChIKey: MAPZJPJBJUUXOV-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.6, ALogP 4.27, HBA 3, HBD 3, PSA 102.5, QED 0.44
Compound (SMILES): Oc1[nH]c(Nc2cccc(CCl)c2)nc2ncnc1-2
InChIKey: ZSUCVWIKTOESCJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.7, ALogP 2.49, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): CCN1c2ncc(COc3ccnc(C(F)(F)F)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: BIKSKZHGVCCQDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.85, ALogP 4.87, HBA 6, HBD 0, PSA 71.45, QED 0.51
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VGAPHGIXAQRVAL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 464.91, ALogP 3.7, HBA 7, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(CCO)CC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: ADOFRAKFUNLXFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 562.5, ALogP 5.94, HBA 7, HBD 2, PSA 84.65, QED 0.27
Compound (SMILES): O=C(NO)C(CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: YMFBAKCSKQKFMX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PRCRNUDMWULKSO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.46, ALogP 3.05, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: DNGNIUMXZLVMAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.48, ALogP 6.58, HBA 6, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): Oc1[nH]c(Nc2cccc(Br)c2)nc2ncnc1-2
InChIKey: BUNAHRVWOLPOOR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): COc1ccccc1CCN
InChIKey: WSWPCNMLEVZGSM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4ncnc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: KGODUAGFSYIJQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): CCN1c2ncc(CSc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: AHAQASQWEHMCHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.92, ALogP 4.57, HBA 6, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): CCN1c2ncc(CSc3ncccn3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RBFYUIXVWQHOIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.91, ALogP 3.96, HBA 7, HBD 0, PSA 75.11, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: KSLUOGMHCJCRLQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 632.58, ALogP 5.15, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C
InChIKey: YUYXLIRWRFFNDS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition ofMatrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccc(F)cc1
InChIKey: ANQFEILAMAXVIW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 262.32, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1
InChIKey: KFTWEWMQNRZZNL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 3.09, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CCN1CCN(CCc2ccc(-c3ccc4c(Nc5cc(OC)c(Cl)cc5Cl)c(C#N)cnc4c3)cc2)CC1
InChIKey: SMWUNPMRSLLCSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 560.53, ALogP 7.01, HBA 6, HBD 1, PSA 64.42, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NUEXSSWTCJYNJY-DKTYTTGXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.47, ALogP 1.53, HBA 6, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CC(C)c1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: SPNQTQGNTJBQNJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 269.31, ALogP 2.93, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CCN1c2ncc(N(C)C(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: NRPOYRRCQSGMTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.89, ALogP 4.15, HBA 5, HBD 0, PSA 69.64, QED 0.59
Compound (SMILES): CCN1c2ncc(CCc3ccc(C)cc3)cc2C(=O)N(C)c2cccnc21
InChIKey: BQBWWNAFFFKTGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AWDZLFOJMUGNPS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(Br)c3)[nH]n2)cc1
InChIKey: UVWRLACHEXXROY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 393.27, ALogP 3.23, HBA 4, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): CCN1c2ncc(CSc3[nH]cnc4nncc3-4)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HHTVAFPSLHBBQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.93, ALogP 3.79, HBA 8, HBD 1, PSA 103.79, QED 0.28
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: VVZTYGQJDUUATC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COCC[C@@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@H](N)CS
InChIKey: GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): COC(=O)[C@H](CSC)NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1
InChIKey: DWTFHVQGFAMPIJ-XLIONFOSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.63, ALogP 2.33, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CSC[C@H](NC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1)C(=O)O
InChIKey: DJVTZQIKKLGURV-APWZRJJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.6, ALogP 2.25, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CSC[C@H](NC(=O)c1cccc(CNC(=O)[C@@H](N)CS)c1)C(=O)O
InChIKey: JZIGXZZPWWRUQY-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against Ras Farnesyltransferase from human colon carcinoma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.48, ALogP 0.11, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)cc2)nc2ncnc1-2
InChIKey: AUUBSEVTDIKILH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CCN1c2ncc(CCc3nccs3)cc2C(=O)N(C)c2cccnc21
InChIKey: DFMUPSGOWRYRPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.46, ALogP 3.47, HBA 6, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3cncnc3)cc2C(=O)N(C)c2cccnc21
InChIKey: CCLSSWNMCMQYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 360.42, ALogP 2.8, HBA 6, HBD 0, PSA 75.11, QED 0.71
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: FLSSHCYZWNMCNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.46, ALogP 3.71, HBA 5, HBD 0, PSA 62.22, QED 0.7
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: UJQMNATWMMSTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.47, ALogP 4.32, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WIYBIQZLIVGWQF-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YWBHFKDQAJYPNQ-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KGHGMUBHFANXGE-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(-n2ccnc2)c1
InChIKey: SCKCGIGTXSIKIU-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.46, ALogP 4.07, HBA 7, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)O)C1c1cccc(-n2ccnc2)c1
InChIKey: FOQLUWFQRZJZDR-LVZFUZTISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 3.6, HBA 6, HBD 2, PSA 96.94, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccccc1-n1ccnc1
InChIKey: PQSBDJPGIKFWMA-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 4.07, HBA 7, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): C=C1CN2C3CC[C@@H]2C[C@H](c2ccc(C)cc2)C13
InChIKey: BMNNHOAPHMYHIH-NUWOQIAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 239.36, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C1CN2C3CC[C@@H]2C[C@H](c2ccc(F)cc2)C13
InChIKey: QDDIKUPXWGQLSU-SIUPQYRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 245.3, ALogP 2.34, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cn1nnnc1-c1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: HJLBYGARYJZYPE-AJQTZOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 556.8, ALogP 5.32, HBA 7, HBD 1, PSA 70.31, QED 0.36
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZUTDXMWCWXDNNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 607.78, ALogP 4.97, HBA 5, HBD 3, PSA 139.31, QED 0.22
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCCCC1)C(C)C
InChIKey: QNMFKJDZFTYBGY-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 770.11, ALogP 5.44, HBA 8, HBD 4, PSA 132.47, QED 0.11
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: KPHYBGRPIAVTRR-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 716.96, ALogP 4.04, HBA 8, HBD 5, PSA 166.53, QED 0.11
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: UQRUMRPDWSULKH-FTRSABFQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 776.93, ALogP -1.42, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: IYUMVJRSMWTARL-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: The compound was tested for competition binding with [3H]NKA against the CHO cells from cloned human Tachykinin receptor 2
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 794.92, ALogP -1.29, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2ccccc12
InChIKey: UEBHINCCWHIGGV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.27, ALogP 6, HBA 3, HBD 0, PSA 39.19, QED 0.32
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIKey: RNAXOONKFLLUCP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 3.92, HBA 4, HBD 0, PSA 60.23, QED 0.6
Compound (SMILES): COC(=O)C(c1ccc(OC)c(OC)c1)c1c2ccccc2nc2ccccc12
InChIKey: WBBHMOSIDJLELA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.44, ALogP 4.71, HBA 5, HBD 0, PSA 57.65, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N
InChIKey: IZMSONITVUCTGM-YOCHMOBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 701.96, ALogP 3.47, HBA 6, HBD 6, PSA 175.17, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN=C(N)N
InChIKey: UTUKQPRASMNYAZ-VUCSIJDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 687.93, ALogP 3.08, HBA 6, HBD 6, PSA 175.17, QED 0.09
Compound (SMILES): Cc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(C)cc2)cc1.[Na+]
InChIKey: RBFPKFHADDYJFM-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.52, ALogP 2.93, HBA 7, HBD 3, PSA 121.36, QED 0.43
Compound (SMILES): COc1cccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc12
InChIKey: VHARWWYISHLWGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 455.52, ALogP 4.78, HBA 6, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(=O)OCc1ccccc1)C(C)C
InChIKey: WZQVYFGDOBJNBS-FDXDWZSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 807.09, ALogP 5.7, HBA 9, HBD 4, PSA 155.53, QED 0.08
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C
InChIKey: QDETWDAKRHLIJD-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 701.99, ALogP 3.91, HBA 8, HBD 5, PSA 155.25, QED 0.11
Compound (SMILES): CC1C2Cc3ccc(F)cc3C1(C)CCN2Cc1ccccc1
InChIKey: GMSWWAYLXZJZCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 309.43, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FIFVREOXYOMDRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 424.55, ALogP 3.05, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1C2
InChIKey: IAFRIOJGEFDYRR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 292.38, ALogP 4.59, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC1C2Cc3ccc(N(C)C)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RWYOXWWPQFYBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 334.51, ALogP 4.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@@](O)(c2ccc(Cl)cc2)CN43)cc1
InChIKey: JGWXNVMXDBFNMX-KRCSLNALSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK cells expressing human Dopamine transporter
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.89, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2nccc(Nc3ccc(S(N)(=O)=O)cc3)n2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PWMZELMNQWYTKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.51, ALogP 1.72, HBA 6, HBD 3, PSA 130.95, QED 0.51
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)c1c2ccccc2nc2ccccc12
InChIKey: DRTRYUZPVGYJKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.83, ALogP 5.35, HBA 3, HBD 0, PSA 39.19, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HFTFJBLJTRFWQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): COC(=O)C(c1ccc(OC)cc1)c1c2ccccc2nc2ccccc12
InChIKey: KBQGRULKAIRHCV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.41, ALogP 4.7, HBA 4, HBD 0, PSA 48.42, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CJBNLJHOUGIMOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)n2cccc2)CC1
InChIKey: QQWPXWVXKHXWHV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.52, ALogP 3.58, HBA 5, HBD 0, PSA 65.16, QED 0.62
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCC2)CC1
InChIKey: FYFQQYNMAZJMLD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.56, ALogP 3.33, HBA 5, HBD 0, PSA 63.47, QED 0.72
Compound (SMILES): Cc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(C)cc2C)c(C)c1.[Na+]
InChIKey: VGWABONFQSJGCE-JYNPSLGESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.58, ALogP 3.55, HBA 7, HBD 3, PSA 121.36, QED 0.4
Compound (SMILES): COc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(OC)cc2)cc1.[Na+]
InChIKey: QKGDGNKLSCXAIR-DOHYTIJUSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.52, ALogP 2.33, HBA 9, HBD 3, PSA 139.82, QED 0.35
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNC(=O)OCc1ccccc1)C(C)C
InChIKey: OFMANDJHEIQOSA-ZSDKEGLESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 836.13, ALogP 5.88, HBA 9, HBD 5, PSA 167.56, QED 0.06
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(\c1ccccc1)c1ccc(F)cc1.[Na+]
InChIKey: KSCINYKIIXKCMM-WYORDRFWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 438.46, ALogP 2.45, HBA 7, HBD 3, PSA 121.36, QED 0.44
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1C2
InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.21, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccccc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YCSBVOCZVLDJBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.6, ALogP 4.17, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): CC(=O)Nc1cc2c(N3CCN(/C(S)=N\Cc4ccccc4)CC3)ncnc2cc1Cl
InChIKey: XYJLQNMUEAJOTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.99, ALogP 3.85, HBA 5, HBD 2, PSA 73.72, QED 0.36
Compound (SMILES): Nc1cc2c(N3CCN(/C(S)=N\Cc4ccccc4)CC3)ncnc2cc1Cl
InChIKey: AVBJDAGBNFAPAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.95, ALogP 3.47, HBA 5, HBD 2, PSA 70.64, QED 0.3
Compound (SMILES): N[C@@]1(C(=O)O)CN[C@H](C(=O)O)C1
InChIKey: XZFMJVJDSYRWDQ-BBIVZNJYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 174.16, ALogP -1.78, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(ccc(O)c3Cl)CC1C2C
InChIKey: ANYMEULZKDXDHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 319.88, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCCCCCCC/C=C\CCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: VTTDLGQEAGEBOQ-PLWCYHAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.52, ALogP 6.12, HBA 2, HBD 2, PSA 74.6, QED 0.2
Compound (SMILES): CCN1c2ncc(COc3ccc(F)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SDHDKVPVUDEWQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.85, ALogP 4.6, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: IMCPBPJBIKCDDJ-AJQTZOPKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.77, ALogP 5.76, HBA 4, HBD 2, PSA 64.01, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: JGWJYEWLWJJIHL-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.74, ALogP 5.83, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): CCCOc1nc2c(NCc3ccccc3)nc(NC(CC)CO)nc2n1C(C)C
InChIKey: BYEDYARNUIAGPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP 3.99, HBA 8, HBD 3, PSA 97.12, QED 0.44
Compound (SMILES): CCCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: NNVVSGWWTGEBHR-MZHVJRFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 743.05, ALogP 5.96, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(Br)cc3CC1C2C
InChIKey: YTONQGWHDGBSSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SINPIQWXFZMJME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.48, ALogP 2.68, HBA 3, HBD 2, PSA 93.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(N4CCOCC4)c3)[nH]n2)cc1
InChIKey: OTYOSKLKYVXQAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.48, ALogP 2.3, HBA 6, HBD 3, PSA 113.34, QED 0.61
Compound (SMILES): Cc1cc(F)ccc1C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1nnnn1C)c1ccc(F)cc1C.[Na+]
InChIKey: LKFVXNFZBVHCIT-XXTWOJMOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.5, ALogP 3.21, HBA 7, HBD 3, PSA 121.36, QED 0.4
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: RCULOSCHYKAFES-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.79, ALogP 8.61, HBA 5, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): CCN1c2ncc(COc3cccc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PEGMEQCRCVOFJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.9, ALogP 4.24, HBA 7, HBD 0, PSA 84.86, QED 0.42
Compound (SMILES): COC(=O)C(CCSC)NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c2ccccc2)c2ccccc21
InChIKey: UCPBEFVDPWTBKC-VAUYKUKKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 573.74, ALogP 1.16, HBA 9, HBD 4, PSA 134.07, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN
InChIKey: URDIVXMIMXHFKE-WJKFXGJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 367.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 560.78, ALogP 3.87, HBA 5, HBD 4, PSA 107.69, QED 0.31
Compound (SMILES): CSCCC(NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@H](N)CS)NC(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: KLVDPNOXBOQBQN-PJQBULFCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 559.71, ALogP 1.08, HBA 8, HBD 5, PSA 145.07, QED 0.26
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccc([N+](=O)[O-])cc2)n1
InChIKey: BKZLLLDAYWXMHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.39, ALogP 3.57, HBA 6, HBD 1, PSA 89.15, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H](N)CS)C(C)(C)C
InChIKey: VSJRZQRFGNBQRA-IVAOSVALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.75, ALogP 1.61, HBA 8, HBD 4, PSA 113.76, QED 0.26
Compound (SMILES): CCC/C=C\c1ccccc1/C=C/C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(OC)c(O)c1Cl)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1NC(=O)CNC1=O
InChIKey: FAVCPKLIWNVVMG-ARXMJHECSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 908.45, ALogP 4.61, HBA 10, HBD 5, PSA 203.91, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-CIPDSAHDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)CC1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-JZIDCSOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli incubated for 30 mins in presence of NADPH regeneration system by UHPLC analysis
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChIKey: JHOVRTAZZGKHFD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 3.65, HBA 5, HBD 3, PSA 106.34, QED 0.56
Compound (SMILES): Cc1nc2c(Nc3cccc(Cl)c3)nc(NC3CCC(N)CC3)nc2n1C(C)C
InChIKey: SRTKLTZQTACWKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.96, ALogP 4.79, HBA 7, HBD 3, PSA 93.68, QED 0.56
Compound (SMILES): CCC(CC(C)C(=O)O)C(=O)CC/C1=C/C(C)C/C(C)=C/C(C)C(O)C(C)CCC(CCCC/C=C/C(C)CCC(C)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(C(=O)O)CC(=O)OC1
InChIKey: ZJCPEIGQYKMZFE-PXQKRTIOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 949.18, ALogP 8.76, HBA 12, HBD 5, PSA 265.4, QED 0.03
Compound (SMILES): Cc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(C)cc2F)c(F)c1.[Na+]
InChIKey: RLLLYSFVZQMNGA-PTRCUWNDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.5, ALogP 3.21, HBA 7, HBD 3, PSA 121.36, QED 0.4
Compound (SMILES): CCN1c2ncc(COc3ccccc3F)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VTGDAYQXDQQVAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.85, ALogP 4.6, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)OCc1ccccc1
InChIKey: CJUMAFVKTCBCJK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: NAAA Assay: Recombinant NAAA or native rat lung NAAA was incubated at 37 °C. for 30 min in 0.2 ml of sodium hydrogen phosphate buffer (50 mM, pH 5.0) containing 0.1% Triton X-100, 3 mM dithiothreitol (DTT) and 50 mM heptadecenoylethanolamide as substrate. The reaction was terminated by the addition of 0.2 ml cold methanol containing 1 mmol of heptadecanoic acid (HDA, NuChek Prep, Elysian, Minn.). Samples were analyzed by LC/MS (liquid chromatography/mass spectrometry). Heptadecanoic acid was eluted on an XDB Eclipse C18 column isocratically at 2.2 ml/min for 1 min with a solvent mixture of 95% methanol and 5% water, both containing 0.25% acetic acid and 5 mM ammonium acetate. The column temperature was 50 °C. ESI was in the negative mode, capillary voltage was 4 kV, and fragmentor voltage was 100 V. N2 was used as drying gas at a flow rate of 13 liters/min and a temperature of 350 °C. Nebulizer pressure was set at 60 psi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 1, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccc([N+](=O)[O-])cc2)n1
InChIKey: BAHICYQJMLPTQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 333.41, ALogP 3.88, HBA 6, HBD 1, PSA 89.15, QED 0.37
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2ccc(F)cc2)n1
InChIKey: AMQMONNNPRLSBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.41, ALogP 4.11, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccc(F)cc2)n1
InChIKey: PWPOVXWOAFVIQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 292.38, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.67