lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIKey: GYEWFSWZUVZOMC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.48, ALogP 2.51, HBA 8, HBD 2, PSA 94.08, QED 0.67
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 wild-type RT
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 wild-type RT
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): CN(C)C1CCN(c2ccc3nc(O)c4ccccc4c3n2)CC1.CS(=O)(=O)O
InChIKey: ZVXDVFBMUQEHCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 322.41, ALogP 3.02, HBA 5, HBD 1, PSA 52.49, QED 0.74
Compound (SMILES): Nc1ccc2nc(O)c3ccccc3c2n1
InChIKey: QYAMTQRTWXCNGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 211.22, ALogP 2.07, HBA 4, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc2nc(O)c3ccccc3c2n1
InChIKey: JHVKDQAXWUMOCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 310.4, ALogP 3.24, HBA 5, HBD 2, PSA 61.28, QED 0.68
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(F)c2)n(CC)c1=O
InChIKey: GFIVTABKMGOGIV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.52, ALogP 3.34, HBA 8, HBD 1, PSA 83.08, QED 0.61
Compound (SMILES): Oc1nc2ccc(NCCN3CCOCC3)nc2c2ccccc12
InChIKey: GSSQKNYFBLSZQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.38, ALogP 2.23, HBA 6, HBD 2, PSA 70.51, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(Br)c2)n(CC)c1=O
InChIKey: ONQSPLISPVBGKL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 504.43, ALogP 3.96, HBA 8, HBD 1, PSA 83.08, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)c(F)c2)n(CC)c1=O
InChIKey: UIOJQKMNQRYQJJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 429.5, ALogP 3.04, HBA 8, HBD 2, PSA 94.08, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)c(Cl)c2)n(CC)c1=O
InChIKey: GNZRIKLDJQUCNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.95, ALogP 3.55, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
InChIKey: SPMXAUDSAYVFOR-UHFFFAOYSA-N
Target: Lymphocyte antigen 6K (SINGLE PROTEIN), Homo sapiens
UniProt: Q17RY6
Assay: Binding affinity to human wild type LY6K assessed as dissociation constant measured upto 250 sec by SPR assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.5, ALogP 4.9, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: LFZDBHZKOZCYOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.49, ALogP 4.58, HBA 4, HBD 0, PSA 38.77, QED 0.64
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 wild-type RT
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.33, ALogP 4.56, HBA 5, HBD 2, PSA 63.81, QED 0.2
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O
InChIKey: KAQKFAOMNZTLHT-OZUDYXHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.47, ALogP 3.41, HBA 4, HBD 3, PSA 86.99, QED 0.41
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 583.8, ALogP 3.92, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3ccc(N4CCCC4)cc3)CC2)cc1
InChIKey: OPIPMYYAYGLUQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.57, ALogP 5.17, HBA 4, HBD 0, PSA 32.78, QED 0.57
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 wild-type RT
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): CCN(CCCCCNC(=O)/C=C/c1ccccc1)Cc1ccccc1
InChIKey: GUEIGSWUPBKQBS-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 350.51, ALogP 4.51, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CCN(CCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1
InChIKey: WFAZEGLYRGPCPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 381.52, ALogP 4.75, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCCC4)cc3)CC2)c1
InChIKey: QIYSGMVMTHKIMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.57, ALogP 5.17, HBA 4, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2ccc(N3CCCC3)cc2)CC1
InChIKey: YQAPDOAFCONOJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.57, ALogP 5.17, HBA 4, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): O=C(CCCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)cc1
InChIKey: FWHJQUIXVPWMKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.57, ALogP 5.55, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Oc1nc2ccccc2c2ccncc12
InChIKey: HPFOEWJXDNWCTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Oc1nc2ncccc2c2ccccc12
InChIKey: YLSBDRGLLZDAKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Oc1nc2ccccc2c2ncccc12
InChIKey: JMTLQELGMAHUEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)cc1
InChIKey: QRNKSUZCQSSQTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.54, ALogP 5.16, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Cc1ccc(C(O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1
InChIKey: DSPVMSJCMXFRKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase of RBL-1 cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.44, ALogP 4.19, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1ccccn1
InChIKey: ATBPDWLCYWFKEF-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.33, ALogP 2.64, HBA 5, HBD 2, PSA 71.32, QED 0.57
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 after 60 mins by fluorimetric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of plasminogen activator urokinase (microPa).
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined as ability to displace [3H]DAMGO radioligand from Mu opioid receptor
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 307.44, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)cc1
InChIKey: FCVUUUSDKUOMRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.52, ALogP 4.77, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): N[C@@H](c1cccc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: JQJQPLYCAMQPAS-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 346.45, ALogP 4.69, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: JMYCUZLCGKVQJT-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.24, ALogP 3.79, HBA 5, HBD 3, PSA 83.35, QED 0.46
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 wild-type RT
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): CCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccccc1)Cc1ccccc1
InChIKey: CQIAVGJLDKUBKZ-ISLYRVAYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): S=C(NNc1nc2ccccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: XQZAUCSOSCGUNU-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.3, ALogP 3.96, HBA 5, HBD 3, PSA 66.28, QED 0.35
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 wild-type RT
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(N)c1
InChIKey: GZGGYQMNFMHDFI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: IFTKERBYCONAST-UHFFFAOYSA-N
Target: Regulatory protein E2 (SINGLE PROTEIN), Human papillomavirus 16
UniProt: P03120
Assay: Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra.
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 267.11, ALogP 4.36, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIKey: LBJJMNMZFVILMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.56, ALogP 5.37, HBA 5, HBD 0, PSA 48, QED 0.31
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCCc1ccccc1
InChIKey: VJRNISIIDOMGSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 423.51, ALogP 4.32, HBA 5, HBD 0, PSA 83.76, QED 0.22
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)CCc1ccccc1
InChIKey: AHKHRKAACFDJEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.49, ALogP 3.93, HBA 5, HBD 0, PSA 83.76, QED 0.24
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined as ability to displace [3H]DAMGO radioligand from Mu opioid receptor
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)cc1
InChIKey: NNJMFJSKMRYHSR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate measured every 60 s for 25 times
Measurement: IC50 = 63240 nM (pChEMBL 4.199999809265137)
Descriptors: MW 198.22, ALogP 3.05, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc3c(c2)OCO3)n(CC)c1=O
InChIKey: AOUMHQCAXWEBTH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 439.52, ALogP 2.92, HBA 9, HBD 1, PSA 92.31, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)c(C)c2)n(CC)c1=O
InChIKey: GFSPCVMXCYDMNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.53, ALogP 3.21, HBA 8, HBD 2, PSA 94.08, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(C)c2)n(CC)c1=O
InChIKey: LNMMIHALCZCLQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.56, ALogP 3.51, HBA 8, HBD 1, PSA 83.08, QED 0.61
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(O)c2)n(CC)c1=O
InChIKey: BZHVNICQUKQPOI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.51, ALogP 2.9, HBA 8, HBD 2, PSA 94.08, QED 0.65
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
InChIKey: BMBUOWWYVODQOG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 492.65, ALogP 3.81, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(Cl)c2)n(CC)c1=O
InChIKey: AQXRKTBOPBHPDL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 459.98, ALogP 3.85, HBA 8, HBD 1, PSA 83.08, QED 0.58
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccc(OC)cc1
InChIKey: RYAABZGBRXWWNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 425.49, ALogP 3.89, HBA 6, HBD 0, PSA 92.99, QED 0.23
Compound (SMILES): CCN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)C(C)C
InChIKey: BSCWNOXVNYDFLY-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa in guinea pig brain membrane using [3H]bremazocine as the radioligand
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.46, ALogP 3.2, HBA 2, HBD 0, PSA 23.55, QED 0.77
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 human recombinant hormone sensitive lipase (HSL)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
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): CCCCCNC1=NCCN1OCc1ccccc1
InChIKey: DQMIMXPYDFCWMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory activity against N-methyl-D-aspartate glutamate receptor 2A in rat
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 human recombinant hormone sensitive lipase (HSL)
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), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
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): Cc1ccc(C(=O)NC(=N)Nc2ccc(C(C)C)cc2)cc1
InChIKey: WDPXCMSDLIQGSR-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
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), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
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 wild-type RT
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 wild-type RT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
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): Cc1ccc(C(=O)NC(=N)Nc2cccc3ccccc23)cc1
InChIKey: QSMQUVCRKFYUEY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.37, ALogP 3.92, HBA 2, HBD 3, PSA 64.98, QED 0.5
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), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 363 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: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 424.03, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.4
Compound (SMILES): CNC(=O)CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIKey: AKFKVWRGZGPBHW-PJJLUWSFSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.57, ALogP 4.94, HBA 5, HBD 1, PSA 74.24, QED 0.37
Compound (SMILES): C=CC/N=C(/N)NCCC[C@H](N)C(=O)O
InChIKey: ZPQWZDPOLXVMOU-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 214.27, ALogP -0.73, HBA 3, HBD 4, PSA 113.73, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JXOFQKVEGRNGLD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 266.22, ALogP 4.07, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CSc1cc(-c2cccs2)oc(=O)c1C#N
InChIKey: SUSMGQGDFSRWKY-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.32, ALogP 2.96, HBA 5, HBD 0, PSA 54, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: LXWNTLBMNCXRQN-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to BH3 binding groove of BclXL
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 791.93, ALogP 9.15, HBA 5, HBD 0, PSA 33.27, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
InChIKey: SNMUOKBMKBBFEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.82, ALogP 4.55, HBA 5, HBD 2, PSA 71.32, QED 0.56
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: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity against mu opioid receptor from calf frontal cortex.
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 487.51, ALogP 2.57, HBA 7, HBD 1, PSA 111.01, QED 0.39
Compound (SMILES): O=C(O)CCc1ccc(Oc2ccccc2)cc1
InChIKey: XNZKHFWFUASCFO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 242.27, ALogP 3.5, HBA 2, HBD 1, PSA 46.53, QED 0.87
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 wild-type RT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS transfected in HEK293 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion by liquid scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 584.78, ALogP 4.7, HBA 5, HBD 4, PSA 153.65, QED 0.22
Compound (SMILES): CCN(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: CBLAONNKBSJWDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.43, ALogP 3.49, HBA 5, HBD 0, PSA 83.76, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 wild-type RT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
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 human recombinant hormone sensitive lipase (HSL)
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 554.8, ALogP 5.63, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1
InChIKey: VCBJKAQWKYWNIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.49, ALogP 3.89, HBA 6, HBD 0, PSA 92.99, QED 0.23
Compound (SMILES): c1ccc2c(Nc3ccc(N4CCNCC4)cc3)c3ccccc3nc2c1
InChIKey: KGIGZIBMXZQUSF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.46, ALogP 4.54, HBA 4, HBD 2, PSA 40.19, QED 0.53
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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 wild-type RT
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 542.75, ALogP 4.09, HBA 5, HBD 3, PSA 125.58, QED 0.31
Compound (SMILES): CCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: YXVHFSUQPITNAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 409.49, ALogP 4.27, HBA 5, HBD 0, PSA 83.76, QED 0.24
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: RSVDVGJNFNAQKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.46, ALogP 3.88, HBA 5, HBD 0, PSA 83.76, QED 0.26
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-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 = 3100 nM (pChEMBL 5.510000228881836)
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 nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): O=c1[nH]c2cccnc2c2ccccc12
InChIKey: NGHUYPCHBUPCNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 196.21, ALogP 2.08, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
InChIKey: SKPPMQNXDZMEAM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Tested for inhibition of plasminogen activator urokinase (microPa)
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 540.77, ALogP 5.24, HBA 4, HBD 3, PSA 116.35, QED 0.28