lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity against mouse Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSGFDJRPCOJARA-SBNLOKMTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory concentration against Escherichia coli Dihydrofolate reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.44, ALogP 1.78, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: QQLWYDYVUOBKGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: AZCBEWVFZCGQLB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 626.8, ALogP 6.97, HBA 4, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCn3ccnc3)cc21
InChIKey: BSMKGOSXJLCJOB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.32, ALogP 4.61, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IJRNFQWYGRIIJZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.6, ALogP 4.49, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)cc21
InChIKey: IYUMDJZHUWJJBD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: PAMHNAPDSHMZAM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 596.7, ALogP 4.83, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: XMILWEOSKUGJJX-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against CCRF-CEM leukemic cell DHFR(Dihydro folate reductase).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.42, ALogP 1.22, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)ccc21
InChIKey: WTKJHVPWANEVRO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for retinoic acid receptor RAR gamma
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 387.43, ALogP 5.26, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1
InChIKey: MJLHALWWIZZOGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution L1001
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.31, ALogP 2.03, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: NORGAKNCZQAZKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: CRPBEXXXEBUOEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.45, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XRESPDQVPMSLGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: YOZNRICYONRPFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
InChIKey: ITEOYMDBIKROSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.33, ALogP 4.56, HBA 5, HBD 2, PSA 63.81, QED 0.2
Compound (SMILES): CC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: XQKLEMKEDSNHMG-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 583.8, ALogP 3.92, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
InChIKey: KFMGHZLWRUNPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V179D
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 after 60 mins by fluorimetric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1
InChIKey: SHAPLXCLVYRXBM-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.56, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: VIQGIWIWABCQHU-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3ccccc3C[C@]2(C)C1
InChIKey: POUJDAQKDOGDRQ-NHCUHLMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined as ability to displace [3H]-U-69, radioligand from Opioid receptor kappa 1
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 307.44, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N[C@@H](c1cccc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: JQJQPLYCAMQPAS-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 346.45, ALogP 4.69, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: RFZUCSKCTHWLOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V179D
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CAGLBGYLRFBUID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: IFTKERBYCONAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.11, ALogP 4.36, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@]12Cc3ccccc3C[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIKey: ITGNKLZJCRMFGA-VSGBNLITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined as ability to displace [3H]-U-69, radioligand from Opioid receptor kappa 1
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.56, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
InChIKey: BMBUOWWYVODQOG-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.65, ALogP 3.81, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): COC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ATQJIONCSXFZHD-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.8, ALogP 4.14, HBA 6, HBD 3, PSA 145.89, QED 0.28
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCN(Cc2ccccc2)CC1
InChIKey: CJWDGZCCFKEZLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.42, ALogP 3.1, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): CCOCCc1c(C)n(C(=O)N2CCC(C)CC2)oc1=O
InChIKey: UBEJOTCLQMCMML-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.37, ALogP 2.03, HBA 5, HBD 0, PSA 64.68, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: RDJZYCKJNUNIAL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 342.44, ALogP 3.8, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)n2oc(=O)c(C(C)C)c2C)C1
InChIKey: BOKZNVLQSUWKKZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.38, ALogP 2.12, HBA 6, HBD 0, PSA 81.75, QED 0.8
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: DZRYYOXYYLGETM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 280.37, ALogP 2.65, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCSC(=N)NCCC[C@H](N)C(=O)O
InChIKey: VVWWTGBEFOMQTM-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition constant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 219.31, ALogP 0.46, HBA 4, HBD 4, PSA 99.2, QED 0.3
Compound (SMILES): O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XULBSRLCPNINGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 442.34, ALogP 3.4, HBA 5, HBD 2, PSA 63.36, QED 0.47
Compound (SMILES): COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
InChIKey: RBOKIYPTNGTCQH-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12
InChIKey: GNOWWFBDFYHLSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: LXWNTLBMNCXRQN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 216.21, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: HNILKBVMVGBUJQ-WXYYCSAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.51, ALogP 2.57, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): O=c1c2cccn2c2c(F)cc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: WMPFAYZWJLDESC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.32, ALogP 4.09, HBA 5, HBD 2, PSA 63.69, QED 0.26
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCC(C(=O)O)C2)c(C(C)C)c1
InChIKey: APYYAMRNTXCSIO-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 584.78, ALogP 4.55, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): C=CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: LMDRHVQXMBGSGU-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells measured after 30 mins by calorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.25, ALogP 0.32, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C)CC2)c(C(C)C)c1
InChIKey: CTQVZKICLKJBDP-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 555.79, ALogP 4, HBA 5, HBD 3, PSA 119.59, QED 0.3
Compound (SMILES): COC(=O)C1CCCCN1C(=O)C(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: MRGAADDXUCOAJZ-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 598.81, ALogP 4.78, HBA 6, HBD 3, PSA 142.65, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2C(=O)O)c(C(C)C)c1
InChIKey: ASHJGVAKJNCVRA-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.78, ALogP 4.7, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 32385.7 nM (pChEMBL 4.489999771118164)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: RJVCIMWGQYPKEF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): O=c1c2cccn2c2ccc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: RASMUIBDADGVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)O)CC2)c(C(C)C)c1
InChIKey: PEGCCGYHUIGUDV-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 584.78, ALogP 4.55, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCCCC2)c(C(C)C)c1
InChIKey: PKRNQRHOCABJKO-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 568.83, ALogP 6.02, HBA 4, HBD 3, PSA 116.35, QED 0.24
Compound (SMILES): CSC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against human endothelial nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): Cc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: JAKPFMQXKYTRKH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 224.26, ALogP 1.51, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: WPBGBXPZNCPYQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.44, ALogP 3.49, HBA 5, HBD 0, PSA 83.76, QED 0.43
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIKey: OVEXTZVSBSJTQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 365.39, ALogP 2.86, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCCC2)c(C(C)C)c1
InChIKey: QGYPULFQPNULSG-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 554.8, ALogP 5.63, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): O=c1c2cccn2c2c(F)cccc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCOCC2)c(C(C)C)c1
InChIKey: DLHXBAMUANZOKI-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 542.75, ALogP 4.09, HBA 5, HBD 3, PSA 125.58, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HIXMMDMXBCYZQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at Gal4-LBD fused RXRgamma (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.21, ALogP 5.09, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(=N)Nc1cccc(CN)c1
InChIKey: XPQAJKGBNGGGQF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
InChIKey: SKPPMQNXDZMEAM-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.56, ALogP 1.87, HBA 5, HBD 3, PSA 125.58, QED 0.36
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)c(C(C)C)c1
InChIKey: KQJFAHLTPFDWFI-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.77, ALogP 5.24, HBA 4, HBD 3, PSA 116.35, QED 0.28
Compound (SMILES): CCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: UJALDCDBHVFYDG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 238.29, ALogP 1.77, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CNC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
InChIKey: KIAURGGQAXXCJA-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)c(C(C)C)c1
InChIKey: FHVXHGRDVHNIQN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 526.75, ALogP 4.85, HBA 4, HBD 3, PSA 116.35, QED 0.3
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC(CO)C1
InChIKey: LRPNSJTWGQACQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.34, ALogP 1.55, HBA 5, HBD 1, PSA 75.68, QED 0.89
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: GRDSTXUSVGZGSQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 266.34, ALogP 2.55, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: SZJFJGZFMAHLID-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 6037 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): N[C@@H](c1cc(F)cc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: SUUJWXLFHRQIRQ-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 4015 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.44, ALogP 4.83, HBA 2, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: CSTPTCWKDDLUKJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.84, ALogP 4.01, HBA 5, HBD 0, PSA 55.45, QED 0.82
Compound (SMILES): CNC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ZTMCOILKCNNJAN-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HPELWHQWTSQFOC-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: RKLNXNIBPFCLCX-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 342.49, ALogP 4.86, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: NDHIHCJLIOJISG-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1F
InChIKey: WRBMJDRZZULRBX-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.48, ALogP 5, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLFWNCLVUNBYAS-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2772 nM (pChEMBL 5.559999942779541)
Descriptors: MW 420.56, ALogP 6.34, HBA 3, HBD 1, PSA 38.49, QED 0.38
Compound (SMILES): N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-FGZHOGPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2616.3 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLYDOPDGRZIDMW-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: FEFGIBYVJBBQHF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 252.31, ALogP 2.33, HBA 4, HBD 0, PSA 55.45, QED 0.77
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: OXHMVTWDDXGXBM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.34, ALogP 2.4, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): Cc1c(C2CCCCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: IEFCKUMENKPKBO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.41, ALogP 3.5, HBA 4, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(C2CCSCC2)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: BYLUYHAOVDDZTL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.45, ALogP 3.06, HBA 5, HBD 0, PSA 55.45, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: PAAZPCFQODDKDI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.84, ALogP 2.69, HBA 6, HBD 0, PSA 89.59, QED 0.79
Compound (SMILES): Cc1c(Sc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: IVLNUTJVYSYRNZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.4, ALogP 3.35, HBA 5, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: SKHJWYISDGMUDA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C)CC1
InChIKey: DVYBPRUUGUKTIF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCC(C)CC2)oc1=O
InChIKey: RZMSVANUOWXIML-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.37, ALogP 2.79, HBA 4, HBD 0, PSA 55.45, QED 0.86
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: GRBDXJJTUGORBA-BLGOHELNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 3.96, HBA 7, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-AKQSQHNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3684 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Inhibition of the SP-induced NK1-mediated enhancement of the EFS-induced sympathetic neurogenic contractions of gpvd, used as a measure of antagonist activity.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): C[C@@]12Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C=CC2=O
InChIKey: SOMLNFVGFKTNRL-JHMKZUJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against kappa opioid receptor from calf frontal cortex.
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 527.58, ALogP 3.44, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1F
InChIKey: IJAZQKXVRFSBOP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccc(F)c1
InChIKey: TZFMKGLPQMWSAN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccc(F)cc1
InChIKey: WSHOHHOOEOURDF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.34, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC1
InChIKey: YLKRKGOLKIZTSA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 238.29, ALogP 1.94, HBA 4, HBD 0, PSA 55.45, QED 0.75
Compound (SMILES): CCN(CC)C(=O)n1oc(=O)c(C(C)C)c1C
InChIKey: GVAVCKQEKDSVRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.3, ALogP 2.18, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1c(CC(C)C)c(=O)on1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: RXLKHXHQPCQNHH-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.44, ALogP 3.8, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-WJOKGBTCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Inhibition of the SP-induced NK1-mediated enhancement of the EFS-induced sympathetic neurogenic contractions of gpvd, used as a measure of antagonist activity.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)c1ccccc1
InChIKey: TVBKICBPMURFCU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.32, ALogP 2.98, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): Cc1c(C(C)(C)C)c(=O)on1C(=O)N1CCCCC1
InChIKey: PTCNHKVZXHGICF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.34, ALogP 2.5, HBA 4, HBD 0, PSA 55.45, QED 0.72