lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-AZQGJTAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(CC(C)C(=O)O)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: JLBORDITBUFFMT-BPARTEKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 659.69, ALogP 2.73, HBA 10, HBD 5, PSA 218.1, QED 0.11
Compound (SMILES): Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: GTAGQWZRDZYUJC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.39, ALogP 2.26, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): O=C(NCCN1CCOCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: PAMHNAPDSHMZAM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
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), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against Lactobacillus casei DHFR(Dihydro folate reductase).
Measurement: IC50 = 100 nM (pChEMBL 7)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for retinoic acid receptor RAR beta
Measurement: Kd = 1470 nM (pChEMBL 5.829999923706055)
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 wild-type RT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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 L1001
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: CRPBEXXXEBUOEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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 L1001
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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 L1001
Measurement: Ki = 1000 nM (pChEMBL 6)
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 L1001
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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 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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): Oc1nc2ncccc2c2ccccc12
InChIKey: YLSBDRGLLZDAKB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin)
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 after 60 mins by fluorimetric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined as ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki > 5710 nM (pChEMBL 5.243000030517578)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1766 nM (pChEMBL 5.75)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 L1001
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibition of plasmin
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was determined as ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.56, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-HXUWFJFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Binding affinity tested against acetylcholinesterase in Torpedo californica
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
InChIKey: BMBUOWWYVODQOG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 3.8, HBA 4, HBD 0, PSA 55.45, QED 0.85
Compound (SMILES): CCCCCNC1=NCCN1OCc1ccccc1
InChIKey: DQMIMXPYDFCWMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Inhibitory activity against N-methyl-D-aspartate glutamate receptor 2B in rat
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 2.57, HBA 4, HBD 1, PSA 36.86, QED 0.77
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 280.37, ALogP 2.65, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)NC(=N)Nc2ccc(C(C)C)cc2)cc1
InChIKey: WDPXCMSDLIQGSR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 295.39, ALogP 3.9, HBA 2, HBD 3, PSA 64.98, QED 0.59
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(O)c3ccc(Br)cc3)CC2)CC1
InChIKey: IYUGABYSRYTCQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.49, ALogP 5.51, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CCSC(=N)NCCC[C@H](N)C(=O)O
InChIKey: VVWWTGBEFOMQTM-LURJTMIESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as inhibition constant
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 L1001
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1000 nM (pChEMBL 6)
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 L1001
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(Br)cc3)CC2)CC1
InChIKey: FMNMLKWJLFYSMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 497.48, ALogP 5.66, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: PUZLCPWAFDYXST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 480.7, ALogP 6.92, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: SUMBEDJMEJLPLO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.03, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.4
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 recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 99200 nM (pChEMBL 4.002999782562256)
Descriptors: MW 216.21, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(CN(N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: IFRYCZCTTATFOV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 791.93, ALogP 9.15, HBA 5, HBD 0, PSA 33.27, QED 0.14
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
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 L1001
Measurement: Ki = 100 nM (pChEMBL 7)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
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: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion by liquid scintillation counting analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: 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 = 10000 nM (pChEMBL 5)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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 L1001
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): O=C(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: LEMRHTTWKDVQEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 228.25, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.87
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): O=C(CN(N1CCC(O)(c2ccccc2)CC1)N1CCC(O)(c2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: RRWILHKRMKBVID-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 864.76, ALogP 8.52, HBA 7, HBD 2, PSA 73.73, QED 0.16
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.8, ALogP 5.63, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): O=C(CN(N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: DLHLGXBLKOJKKI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 862.79, ALogP 8.18, HBA 7, HBD 0, PSA 39.75, QED 0.14
Compound (SMILES): O=C(CN(N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccccc1
InChIKey: XGWVIOHVJIXJHZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 793.9, ALogP 6.88, HBA 7, HBD 0, PSA 39.75, QED 0.15
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 L1001
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.21, ALogP 5.09, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O=C(CN(N1CCC(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: QWYVYTAMNCYSJR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 860.81, ALogP 10.46, HBA 5, HBD 0, PSA 33.27, QED 0.14
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(N(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccccc2)N2CCC(NC(C)=O)(c3ccccc3)CC2)CC1
InChIKey: UCENIIHYFVGIKL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 877.98, ALogP 7.5, HBA 7, HBD 2, PSA 91.47, QED 0.15
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(N(CC(=O)N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2c2ccc(Cl)c(Cl)c2)N2CCC(NC(C)=O)(c3ccccc3)CC2)CC1
InChIKey: LWDCLJRUPQLVOT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 946.87, ALogP 8.8, HBA 7, HBD 2, PSA 91.47, QED 0.15
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIKey: WDTAZMZOZAASBO-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.52, ALogP 1.89, HBA 5, HBD 5, PSA 115.73, QED 0.42
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 597.83, ALogP 4.22, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CCOc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: DNCHCTMVAWUDIV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.44, ALogP 3.36, HBA 3, HBD 3, PSA 74.21, QED 0.39
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: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Tested for inhibition of trypsin
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.34, ALogP 1.55, HBA 5, HBD 1, PSA 75.68, QED 0.89
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)n2oc(=O)c(C(C)C)c2C)C1
InChIKey: JWKHKMJIWFZOPA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 2.42, HBA 5, HBD 0, PSA 75.76, QED 0.83
Compound (SMILES): CSc1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: OQLJNIIPOOCAGL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.69, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): CC(=O)c1ccc(CC2CCN(C3(C)CCN(C(=O)c4c(C)cccc4C)CC3)CC2)cc1
InChIKey: PGHGXGPMAYCWGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.64, ALogP 5.46, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: VCJCJIKWNXQAAJ-URGPHPNLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.52, ALogP 5.82, HBA 4, HBD 0, PSA 45.14, QED 0.36
Compound (SMILES): CCCCc1c(C)n(C(=O)N2CCCCC2)oc1=O
InChIKey: GRDSTXUSVGZGSQ-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 = 61 nM (pChEMBL 7.210000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 7159 nM (pChEMBL 5.139999866485596)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
InChIKey: DAXAEGQNFHDYBP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.41, ALogP 2.97, HBA 3, HBD 3, PSA 74.21, QED 0.42
Compound (SMILES): N[C@@H](c1cc(F)cc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: SUUJWXLFHRQIRQ-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 4245 nM (pChEMBL 5.369999885559082)
Descriptors: MW 364.44, ALogP 4.83, HBA 2, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C(/N)NC(=O)c3ccc(C)cc3)c2c1
InChIKey: MWVDXILYDYYTKX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 350.42, ALogP 2.77, HBA 3, HBD 3, PSA 92.5, QED 0.49
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: CSTPTCWKDDLUKJ-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 = 135 nM (pChEMBL 6.869999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Tested for inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCSCc2ccccc2)cc1
InChIKey: RPAFOXJHTMXQJS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 327.45, ALogP 3.18, HBA 3, HBD 3, PSA 64.98, QED 0.43
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: RKLNXNIBPFCLCX-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.49, ALogP 4.86, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCOc2ccccc2)cc1
InChIKey: DNIXDOZXANWHOL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 311.38, ALogP 2.72, HBA 3, HBD 3, PSA 74.21, QED 0.44
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: NDHIHCJLIOJISG-FCHUYYIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 4317 nM (pChEMBL 5.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.48, ALogP 5, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Oc3ccc(Br)cc3)CC2)CC1
InChIKey: URLJOVIBMPWIOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.47, ALogP 5.6, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): C=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: ZPSNELIJNCRWKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.51, ALogP 6.49, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLFWNCLVUNBYAS-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 5401 nM (pChEMBL 5.269999980926514)
Descriptors: MW 420.56, ALogP 6.34, HBA 3, HBD 1, PSA 38.49, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCOc2ccccc2)cc1
InChIKey: YSXGWSPKNKLEGI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.36, ALogP 2.33, HBA 3, HBD 3, PSA 74.21, QED 0.45
Compound (SMILES): N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c(-n4cccn4)cc3n2n1
InChIKey: AUNOZCKVIWDKEK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.69, ALogP 1.11, HBA 7, HBD 2, PSA 118.17, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2ccc(Cl)cc2)cc1
InChIKey: BKOQLVIAQSTBSY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 315.8, ALogP 3.15, HBA 2, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): N[C@@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLYDOPDGRZIDMW-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68