lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1672.95
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2
InChIKey: QATNQFJQXRFOHL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.88, ALogP 3, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-ZNZIZOMTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex membranes
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (IIa)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: UQMFUNLNAONENR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 3.49, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-ZJXZHUIYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-IULAASEQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: YDZYKNJZCVIKPP-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 498.59, ALogP 4.07, HBA 6, HBD 3, PSA 115.79, QED 0.47
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
InChIKey: UICKPIYIRFGAGL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.62, ALogP 8.31, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: FNEUKBQFZSGMQF-UEXGIBASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.5, ALogP 0.74, HBA 6, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-NNMXDRDESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: YAGNDONYTVCOFN-FCEWJHQRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.54, ALogP 0.67, HBA 7, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(CCCc1ccccc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGBOISIRCIDEGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine receptor D1
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 476.61, ALogP 6.04, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CCOc1ccc(CCNC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NFBNIRNKYJTDIE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 521.65, ALogP 5.85, HBA 3, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: XJEBMYGPXQJVFF-FBLLAGFSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.57, ALogP 1.76, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): CCOc1ccc(CCOC(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FOQLLAFYKYEUAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-hydroxytryptamine 7 receptor
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.53, ALogP 4.01, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 2.38, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MUAYITOFLINYIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 480.57, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NEUFWHZAVWYYSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine receptor D2
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.57, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to CXCL12 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.31, ALogP 2.7, HBA 4, HBD 4, PSA 115.06, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-KVROEHFOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity towards Trypsin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JJEXWPHPFZLTCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride at Dopamine receptor D2 in brain striata (n=1)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.45, ALogP 3.57, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: IHGFBAKIGVPJDC-DGCGVQPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: KRRIOBULVTVQLP-OWHMDLSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-JKIOLJMWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): Oc1nc2ccccc2c(O)c1-c1ccccc1
InChIKey: WNISVGSZMGXKHE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIKey: HMVKGJOHYRCQRV-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-NCMRHJMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QFTVLWSOZNQXAE-SVPGJFCKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: IHGFBAKIGVPJDC-APBNVXTGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NDQIPMDOGHILHE-UXUJTPOBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1931.24
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: QFTVLWSOZNQXAE-GSZILNDISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: HMAMWDQIZIGXCH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second enantiomer (E2) against human glucagon receptor was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.46, ALogP 5.46, HBA 3, HBD 2, PSA 53.35, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-UEXGIBASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: XPPRDCVATUTJON-LVYUKURTSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against PCP receptor from guinea pig brain, using [3H]TCP as radioligand.
Measurement: Ki = 9036 nM (pChEMBL 5.039999961853027)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZGKAPJYBJLXXMX-CSKFVBRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-UEXGIBASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-JQVVWYNYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: TWOOZSOQPIWDLA-UEXGIBASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.56, ALogP 1.33, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: KRRIOBULVTVQLP-UCLFCPHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DDQBFKNOKOZBQK-IUFWLTQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZMAYVLNGIHEQKO-HAIWGOBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-GIFVDNBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: GYLFZOHLIXAVRJ-QKLQHJQFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.5, ALogP 0, HBA 7, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: XCYKIBDRZZPFII-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second enantiomer (E2) against human glucagon receptor was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.54, ALogP 6.63, HBA 3, HBD 2, PSA 53.35, QED 0.5
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccccc1O
InChIKey: JSJLLHPAMPKWIX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second enantiomer (E2) against human glucagon receptor was determined
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.5, ALogP 5.71, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 3776 nM (pChEMBL 5.420000076293945)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: GALCSZPFCCZIBC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 517.62, ALogP 6.18, HBA 4, HBD 1, PSA 65.36, QED 0.35
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OIDMNXKQVHXWLV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.85, ALogP 3.41, HBA 5, HBD 2, PSA 104.14, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: OEGLOMHKABJFTM-JJRVBVJISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.4, ALogP 0.62, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: WPUCRISSEKWRQP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of second enantiomer (E2) against human glucagon receptor was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.49, ALogP 5.85, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(=O)NO)O1
InChIKey: DVFAQEVWJBLFDS-RFZPGFLSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.16, ALogP -0.88, HBA 6, HBD 4, PSA 134.55, QED 0.29
Compound (SMILES): NC(=O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: NMPLXCYYTOIGAX-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 215.1, ALogP -2.7, HBA 5, HBD 5, PSA 150.31, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-WAOWUJCRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIKey: GYXKZCBDZOVHQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.3, ALogP 3.85, HBA 2, HBD 3, PSA 52.74, QED 0.61
Compound (SMILES): CCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: GIRAXIKYUCVHAU-IBAPBDAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZEAPGLAZVMAAGJ-SCWIMFDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: P31072
Assay: Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 231.1, ALogP -2.68, HBA 6, HBD 6, PSA 156.55, QED 0.17
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: MMKINTDODOUCGX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.37, ALogP 3.81, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: PXXXOWPOTDGNEB-JVLSTEMRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 333.34, ALogP -0.02, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(=O)O)cc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: MODVMEKJPRXTGW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding Affinity to inhibit HLE
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1549.59
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIKey: JTJBRKLISQICDU-DEOSSOPVSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory activity against SH-domain containing phosphotyrosine phosphatase-2 (Tyrosine phosphatase SHP2) was determined
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 677.66, ALogP 3.43, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIKey: KQWSEXYWBMLBQI-RNFRBKRXSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: P31072
Assay: Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.17, ALogP -1.54, HBA 8, HBD 4, PSA 168.69, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-WAOWUJCRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: ALAHLCCSSRTDAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride at Dopamine receptor D2 in brain striata (n=1)
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 361.44, ALogP 2.69, HBA 4, HBD 3, PSA 72.38, QED 0.63
Compound (SMILES): Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: TUNZTQDOLCBBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 482.44, ALogP 3.11, HBA 7, HBD 7, PSA 192.82, QED 0.26
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: DDQBFKNOKOZBQK-NUEBVZBTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IIBYNOLFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
InChIKey: DHGIUNURIAYCCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride at Dopamine receptor D2 in brain striata (n=1)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.58, HBA 4, HBD 2, PSA 61.38, QED 0.68
Compound (SMILES): Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: PLBNGKSYVOQQDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 < 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 466.44, ALogP 4, HBA 6, HBD 6, PSA 172.59, QED 0.29
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: HNWYPMQIUVCRED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: YYJWQABXDCUJEF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1ccc2nc(N)nc(N)c2c1
InChIKey: VPSFLLCJENAQMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WAJWKUKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZEAPGLAZVMAAGJ-VUOHQMJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: XPPRDCVATUTJON-CJESRSHOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZGKAPJYBJLXXMX-VBSNWNEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: GIRAXIKYUCVHAU-VCMPKCBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZMAYVLNGIHEQKO-RMZCCROUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition against kappa receptor from displacement studies using 1.5 nM [3H]U-69593 in rhesus monkey cortex membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: DDNUPTARUMYNAL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: QABCVDFLEMLVBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CC(C)NC[C@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
InChIKey: TUCQRMDCRDMAEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 333.44, ALogP 3.31, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 317.43, ALogP 4.03, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CC[S+]([O-])[C@@H]12)OCc1ccccc1
InChIKey: GESCBNXAUSHCBH-KJEPARCNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.51, ALogP 0.94, HBA 5, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: FVHLKYRSFYIRKU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: WFWMBUFEDMTUNR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: HLVXCAKKBNEDDK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: BZYVACJRYZJYKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: OMHXSAMFEJVCPT-XQOWHXTBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to mutant Protein kinase C delta C1b domain (Thr12 to Gly)
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 448.51, ALogP 1.07, HBA 8, HBD 3, PSA 130.36, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1cccc(-c2ccccc2)c1
InChIKey: MURSHQSEWWUKLX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.41, ALogP 5.76, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: XOIKMYVDZKDZFH-VXLYETTFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 287.37, ALogP 2.51, HBA 3, HBD 5, PSA 96.29, QED 0.24
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
InChIKey: PTWJNRZKGULCMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: KPUKMCAOBYZDQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FKOYIUYWMSVYKN-IRXDYDNUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 657.4, ALogP 0.86, HBA 6, HBD 8, PSA 253.65, QED 0.1
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZLZXUNHJWVLGTE-DLBZAZTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.42, ALogP 3.74, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIKey: WDCYWAQPCXBPJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 168.11, ALogP 1.5, HBA 4, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cc(Cl)cc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: QOPBMVGFMRLORF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 tyrosine phosphatase was determined
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 698.12, ALogP 3.86, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: ANZIISNSHPKVRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor from hamster clones.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 395.46, ALogP 3.41, HBA 7, HBD 1, PSA 79.07, QED 0.71
Compound (SMILES): CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PDMMFKSKQVNJMI-BLQWBTBKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIKey: ZLGFSOUXPISJIX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement [3H]-PK 11195 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.45, ALogP 5.55, HBA 4, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O
InChIKey: PDVIXLIAXMJOBZ-WNHXZLMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease in the absence of DMSO
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 951.04, ALogP 9.14, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O
InChIKey: KONCPTJGCDAFCV-QGQUFCMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease in the absence of DMSO
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 894.93, ALogP 7.58, HBA 12, HBD 4, PSA 237.16, QED 0.07
Compound (SMILES): CC(C)=CCOc1ccc(Cl)c2c1CCN(C)CC2
InChIKey: MBYSTKNEMJZSIK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against Alpha-2C adrenergic receptor from human clones.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.81, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4c3CCCC4)ccc2n1
InChIKey: NRQMIDHBGFQNEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.41, ALogP 3.29, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): COc1cc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: IGTKNTAMQRRYRV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62