lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(F)c1)Oc1ccccc1-3
InChIKey: WNRXXFMGMKLIHP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 405.9, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3
InChIKey: BMIDVCHQTQWMNU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 439.45, ALogP 7.6, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChIKey: BXKDSDJJOVIHMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase activity from octopus brain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: YPUGASLTKIAOPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)nc1)Oc1ccccc1-3
InChIKey: IZMLMXPILRMTIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 433.35, ALogP 6.6, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(C)cc(Br)c1)Oc1ccccc1-3
InChIKey: BDYFDDGUXXUNJN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 446.39, ALogP 7.51, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: POYMYRFGHYKMSL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 432.36, ALogP 7.21, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: OYPYXQXNEBSSGB-URXFXBBRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C Beta-C1A domain
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C)c(F)c1)Oc1ccccc1-3
InChIKey: NTYALJAURYTROE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 385.48, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccccc1-3
InChIKey: MMQYPFTZXJAWGY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 401.94, ALogP 7.4, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(Cl)c1)Oc1ccccc1-3
InChIKey: GAUXDXUKQPFNPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity on Human progesterone receptor (hPR-A) using progesterone as radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): CC(=O)OC[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-UKRRQHHQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)N(C)C)C1
InChIKey: DMWLTIQYONJIPM-KWCCSABGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of [3H]NE at Norepinephrine transporter (NET) using rat brain parietal/occipital cortex
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 280.8, ALogP 2.46, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: AZHXFKCTCUPFGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.41, ALogP 3.06, HBA 6, HBD 3, PSA 110, QED 0.63
Compound (SMILES): CCCc1cc(O)c2ccc(N)nc2n1
InChIKey: IFIXNQRPTOMZCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 203.24, ALogP 1.87, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): CCCc1cc(O)c2ccc(C)nc2n1
InChIKey: JAFFZYFREVCDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 202.26, ALogP 2.6, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): Cc1cc(O)c2ccc(N)nc2n1
InChIKey: FPRARRWNHBXCFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in human striatal membranes using [3H]CGS-21680 as radioligand
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 175.19, ALogP 1.23, HBA 4, HBD 2, PSA 72.03, QED 0.63
Compound (SMILES): Cc1cc(O)c2ccc(O)nc2n1
InChIKey: ZNEXOVYMUWFZKD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.17, ALogP 1.35, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): CNCCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: YBKXXWBMSIFLCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCCN(C)S3(=O)=O)cc12
InChIKey: QSJGOSBBNCAKJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 1.65, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: CBNCEXIXRUFMGU-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 557.33, ALogP 3.36, HBA 7, HBD 4, PSA 163.88, QED 0.27
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1
InChIKey: KLXDWSBPQXNVAQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against human plasmin was determined
Measurement: EC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 415.49, ALogP 0.13, HBA 5, HBD 4, PSA 145.45, QED 0.13
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Selectivity against p59 Fyn tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 527.67, ALogP 5.99, HBA 6, HBD 2, PSA 80.65, QED 0.31
Compound (SMILES): Cc1ccc2c(N)ccnc2n1
InChIKey: BURICQOPQKPYBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCNS3(=O)=O)cc12
InChIKey: UWHVVRIUSATDPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 0.92, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): Cc1ccc2c(O)ccnc2n1
InChIKey: JVJJTRYGAHJGAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Cc1ccc2c(O)cc(Cc3ccccc3)nc2n1
InChIKey: OSNOGJBNOXMXBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.23, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C
InChIKey: ZYVVHWBUHYZJFE-UPVQGACJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]phorbol-12,13-dibutyrate (PDBu) binding to Protein kinase C alpha C1b domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-DHZHZOJOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc(N)c3)nc2n1
InChIKey: OKVZOLUFTRHZBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 2, PSA 72.03, QED 0.65
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)C2
InChIKey: MVQGUYKZTHVOEH-UPVQGACJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C Beta-C1A domain
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 403.61, ALogP 5.29, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCCCCCCCCCN1c2ccccc2C[C@@H](CO)OC(=O)[C@@H]1C(C)C
InChIKey: NFRKACJUZYOBMM-UPVQGACJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from protein kinase C Beta-C1A domain
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.61, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3C(C)(C)CNS3(=O)=O)cc12
InChIKey: GNNYKNUIVNJLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12
InChIKey: MOHPWFHMJJUUSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.46, ALogP 0.96, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CC(C)(C)NS3(=O)=O)cc12
InChIKey: BOFZPIYNCDADLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 1.7, HBA 3, HBD 2, PSA 68.44, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)cc12
InChIKey: NFLDDZPDKNUJJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.53, ALogP 2.84, HBA 3, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCN3CCN(C)S3(=O)=O)cc12
InChIKey: CAYIRJBJYNSWEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.49, ALogP 1.31, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O
InChIKey: FLHNKTVKQJBVRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 0.66, HBA 3, HBD 2, PSA 82.43, QED 0.87
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(N3CCN(C)S3(=O)=O)cc12
InChIKey: JHUMJKIZFLOPBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 1.27, HBA 3, HBD 1, PSA 59.65, QED 0.92
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCCCC3)ccc12
InChIKey: OEGQXIGPVPYBKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 305.38, ALogP 3.99, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: BEMRWFAUJDRLIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 265.32, ALogP 3.07, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): Nc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: JFABDXYOYFAMJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 237.26, ALogP 2.58, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CCN1CCN(CCc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: MWQAQKCJKACPMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.52, ALogP 1.7, HBA 3, HBD 1, PSA 59.65, QED 0.81
Compound (SMILES): N=C(N)NCCCC(C=O)NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: NIMDCAKAZPDUEO-AQFXKWCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against human plasmin was determined
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.51, ALogP -0.2, HBA 5, HBD 6, PSA 177.71, QED 0.12
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(Cc3ccc4[nH]cc(CCN(C)C)c4c3)S2(=O)=O)cc1
InChIKey: HLROMXIAWNSEJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.61, ALogP 2.79, HBA 4, HBD 2, PSA 88.75, QED 0.53
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12
InChIKey: WZBIUWCSTCPAEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 1.26, HBA 3, HBD 1, PSA 59.65, QED 0.89
Compound (SMILES): CCOC(=O)CCN1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: IWDYDSAEPJGCCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.68, HBA 6, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-CTKXPTHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-OPBVQLBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1018.24
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: KLQJOMKIBCTFIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 329.2, ALogP 4.46, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-VTJOEILLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1018.24
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-QDXAIQOISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-KGTLNYSFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1018.24
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: VCPXSBULBDYRLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 3.14, HBA 8, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc([N+](=O)[O-])c3)nc2n1
InChIKey: QAVDYADXEMGPAB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(O)cc(-c4ccccc4)nc3n2)CC1
InChIKey: MZNYHTOYWYLUGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.08, HBA 7, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1
InChIKey: ZCRPPLDDHBLUES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): NC(=O)Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: HZWWUKPTGCWOGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.03, HBA 4, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1
InChIKey: NIZRNYKHWFUXOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCOc1ccc2c(=O)cc(-c3ccccc3)n(CC)c2n1
InChIKey: JKRWRMYTHHNAOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2c1ccc(=O)n2CC
InChIKey: RCDDAILWTKWNPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)C(F)(F)F)n1
InChIKey: UJPGEXNKVDSXSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 321.26, ALogP 2.6, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(N)n1
InChIKey: LZURCICLQQQODJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) autophosphorylation after 1 hr by chemiluminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-SPGBVJAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-KHSZCUONSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-BVLKABAFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]BH-CCK- binding to cholecystokinin type B receptor from guinea pig brain membranes
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1018.24
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)Nc2ccccc2)n1
InChIKey: GGXXGLMKNDUPRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.74, HBA 5, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): CC(C)N1CCN(Cc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: HEFIDNYHXDTDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]DOB binding to 5-hydroxytryptamine 2A receptor from rat cortex homogenate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 364.52, ALogP 2.04, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): COc1cccc2[nH]c3c(c12)CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: YWPMTHXISRTRJL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 635.85, ALogP 7.89, HBA 4, HBD 4, PSA 108.14, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cccc(CNC(=O)N(O)C(C)(C)C(=O)[O-])c1.[K+]
InChIKey: WGDSDKMTVZOWMR-KCUXUEJTSA-M
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: The compound was tested for inhibition of purified rat hepatic squalene synthase in the presence of 1.2 mM NADPH
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCOCC3)ccc12
InChIKey: IYMKLWDSUIVPMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.84, HBA 5, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(NC3CCCCC3)ccc12
InChIKey: ZDODJZMITPPZHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.41, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): N=C(N)N1CCCCC1
InChIKey: QUUYRYYUKNNNNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin (unknown origin)
Measurement: Ki = 111000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CNCC2CCCN3CCCCC23)c2ccccc21
InChIKey: YIEIEXXGNPCNNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.53, ALogP 3.17, HBA 5, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: LDRWRZMQGSNUOM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.55, ALogP 4.02, HBA 8, HBD 3, PSA 153.3, QED 0.34
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21
InChIKey: RHVNICICUIGDJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.58, ALogP 4.31, HBA 5, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: LXQDFGKWPJDZOK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: DGDMBWNOPVGWKG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: QPWGTISXOSFSHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: MZSLFJYHWQGRQW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 408.42, ALogP 3.09, HBA 8, HBD 4, PSA 170.29, QED 0.34
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QSENMPAGYMUVDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in LoVo cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 565.1, ALogP 5.5, HBA 10, HBD 1, PSA 97.46, QED 0.25
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity against gastrin receptor in guinea pig gastric glands
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: FFAMOOJMNMXIFW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)ccc1NC(=O)CC1CCCN2CCCC[C@H]12
InChIKey: UYQFMKJXWOUBBI-GWQXNCQPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: GZUGRLHDTNRHQF-OTWHNJEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 499.64, ALogP 0.69, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: DZCSRHYERKOYEM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 411.58, ALogP 3.72, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)c1
InChIKey: JWACXTUOFZCWLG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.61, ALogP 2.91, HBA 5, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): COc1cc(-c2nc3[nH]c(N)nc(N)c-3n2)c([N+](=O)[O-])cc1OC
InChIKey: RODHWFQOANIJGV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 331.29, ALogP 1.06, HBA 9, HBD 3, PSA 168.1, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: SAJSMJSGTQPZFL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 537.53, ALogP 2.44, HBA 10, HBD 6, PSA 236.69, QED 0.14
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC
InChIKey: QHQRTRHLFGXTBK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 593.64, ALogP 3.4, HBA 12, HBD 4, PSA 214.69, QED 0.12
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1O
InChIKey: TWOVCAQBEASXFN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.29, ALogP 0.91, HBA 8, HBD 4, PSA 145.19, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: GCFWRZGRJQMBPE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccncc3)nc2n1
InChIKey: FRFATUHEQSVWHE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.23, ALogP 0.58, HBA 6, HBD 3, PSA 119.39, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NCc2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: LCKXCYYLUZCCMT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 315.34, ALogP 1.15, HBA 8, HBD 4, PSA 136.99, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: OQQSQRAGOQLDOR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.49, ALogP 3.09, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIKey: GQAWDJWRYSLPGJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 407.43, ALogP 2.49, HBA 8, HBD 4, PSA 176.08, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RPTOJQVHIPKIRX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3c(Cl)cccc3Cl)nc2n1
InChIKey: ZBIYAIOEBKNMQY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): Nc1nc(N)c2nc(C3c4ccccc4-c4ccccc43)[nH]c2n1
InChIKey: RCCHYDIYHWKCTL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 314.35, ALogP 2.68, HBA 5, HBD 3, PSA 106.5, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: ABXCTLZECXQDFH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 421.46, ALogP 2.75, HBA 8, HBD 4, PSA 162.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: CFTYJGDHKCKXBN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3[nH]c(N)nc(N)c-3n2)c2ccccc12
InChIKey: ROWVTKSVAKQZPC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.33, ALogP 2.3, HBA 6, HBD 3, PSA 115.73, QED 0.52
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCNCC3)ccc12
InChIKey: LFNPFSAOGFSWNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.41, HBA 5, HBD 2, PSA 61.28, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1OC
InChIKey: PMHAERKHAISVTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): COc1cc(NCc2nc3[nH]c(N)nc(N)c-3n2)cc(OC)c1OC
InChIKey: VOUIYXLUJHGZHZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.36, ALogP 1.11, HBA 9, HBD 4, PSA 146.22, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(Cc3ccccc3)[nH]c2n1
InChIKey: AFWYNOWVYKOMGZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 240.27, ALogP 1.11, HBA 5, HBD 3, PSA 106.5, QED 0.62
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1
InChIKey: DSRYOPYBUYZKDD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.63, ALogP 1.37, HBA 7, HBD 4, PSA 168.94, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): O=C1Nc2ccccc2N(C(=O)CC2CCCN3CCCCC23)c2ncccc21
InChIKey: BZSHUIFWUVAHTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): O=C1Nc2cccnc2N(C(=S)CC2CCCN3CCCC[C@@H]23)c2ccccc21
InChIKey: AGKOAFGRVCVBFH-CVMIBEPCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M3 receptor in submaxillary salivary glands of rats.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards Coagulation factor X was determined
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.62, ALogP 4.91, HBA 9, HBD 2, PSA 102.7, QED 0.22
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Binding constant for IRAK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): c1cncc(CN2C3CCC2CC3)c1
InChIKey: SCDKHPSUXHBJDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 188.27, ALogP 2.21, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Oc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: URKMLGAUGBZDSY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 214.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): N=C(N)c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)O)c2)c1
InChIKey: FJEAIYBDDQAFGU-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.47, ALogP 4.09, HBA 4, HBD 4, PSA 112.09, QED 0.25
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O
InChIKey: RADKZDMFGJYCBB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63