lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P48556
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1NS(C)(=O)=O
InChIKey: OZMZPDYRMXRPPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.45, ALogP 3.15, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
InChIKey: YUTLWCQIOXIPAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.46, ALogP 3.58, HBA 6, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(NS(N)(=O)=O)c2)ncn1
InChIKey: CLNKTAGHOZUCSU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.42, ALogP 2.51, HBA 6, HBD 3, PSA 119.23, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(S(N)(=O)=O)c2)ncn1
InChIKey: OEEGAHQEITTZMT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 107.2, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using MBP peptide substrate after 1 hr by FRET-based LANCE assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CCOP(=O)(CC)Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: PHEKZJHSQCVART-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.46, ALogP 5.87, HBA 6, HBD 2, PSA 85.37, QED 0.41
Compound (SMILES): CCCP(=O)(Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OC(C)C
InChIKey: UBYPSAZWXXDEJR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 454.51, ALogP 6.64, HBA 6, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): CCOP(=O)(Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)c1ccccc1
InChIKey: YLTVVHWRXJENCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.5, ALogP 6.17, HBA 6, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: FFEQNPCJYJGKNN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.44, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.43
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OC(C)C
InChIKey: CWLOFVNIEMBYAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.5, ALogP 6.61, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): CCOP(=O)(Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)c1ccccc1
InChIKey: YNLWQTOQBDPTMF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4137 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.49, ALogP 6.14, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C
InChIKey: YNJROUQEUUCJFW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.41, ALogP 5.73, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C)OC(C)C
InChIKey: SWAJCYBPFLTGBY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.47, ALogP 6.51, HBA 8, HBD 1, PSA 116.48, QED 0.2
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C
InChIKey: SCHBPDAYSDOLDG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.43, ALogP 5.41, HBA 7, HBD 2, PSA 99.36, QED 0.38
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C)OC(C)C
InChIKey: XDTZUTSIYMNRNT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5385 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.48, ALogP 6.18, HBA 7, HBD 2, PSA 99.36, QED 0.3
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: OLXVAZQUMZMLIA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.41, ALogP 5.52, HBA 7, HBD 1, PSA 82.57, QED 0.46
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OC(C)C
InChIKey: RRNUOCBAJJWWDG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.47, ALogP 6.3, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)c1ccccc1
InChIKey: VGOZIOWLGITAPV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.46, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: NWOBGLYXMKQYMX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 5.42, HBA 8, HBD 1, PSA 116.48, QED 0.27
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OC(C)C
InChIKey: FVVHUJCPPABXQY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 6.2, HBA 8, HBD 1, PSA 116.48, QED 0.22
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)c1ccccc1
InChIKey: GEZOLHISBFTXIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.43, ALogP 5.73, HBA 8, HBD 1, PSA 116.48, QED 0.18
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: BNWOQXJTPNAVJT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.4, ALogP 5.1, HBA 7, HBD 2, PSA 99.36, QED 0.4
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OC(C)C
InChIKey: UINFXCUMIZPWMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.46, ALogP 5.88, HBA 7, HBD 2, PSA 99.36, QED 0.33
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIKey: LMLJIAFLINXBFT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.45, ALogP 5.4, HBA 7, HBD 2, PSA 99.36, QED 0.28
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: FJNJKOBOWGABEB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.41, ALogP 5.52, HBA 7, HBD 1, PSA 82.57, QED 0.46
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OC(C)C
InChIKey: ANYFFTINPHKPKX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.47, ALogP 6.3, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCOP(=O)(Oc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)c1ccccc1
InChIKey: NIXSZQKMFCIGCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.46, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: YSNCEPKRXMFOER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 5.42, HBA 8, HBD 1, PSA 116.48, QED 0.27
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OC(C)C
InChIKey: WQSBUARVLZGAFF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 6.2, HBA 8, HBD 1, PSA 116.48, QED 0.22
Compound (SMILES): CCOP(=O)(CC)Oc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: AEINXYJDBHHARD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 398.4, ALogP 5.1, HBA 7, HBD 2, PSA 99.36, QED 0.4
Compound (SMILES): CCCP(=O)(Oc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OC(C)C
InChIKey: DJQLBHYKVPCUPQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.46, ALogP 5.88, HBA 7, HBD 2, PSA 99.36, QED 0.33
Compound (SMILES): CCP(=O)(O)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: ABZZHDPGVFGOHO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 399.39, ALogP 4.79, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): CCCP(=O)(O)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: AHGGHNRODGIMKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 413.41, ALogP 5.18, HBA 6, HBD 2, PSA 93.57, QED 0.49
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OCC
InChIKey: QWNLXFWRYMIBSP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.44, ALogP 5.66, HBA 7, HBD 1, PSA 82.57, QED 0.42
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC
InChIKey: BAOFSPORUOMYDN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.41, ALogP 5.56, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(O)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: RYYAOSBWLBJCKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.41, ALogP 5.05, HBA 9, HBD 2, PSA 136.71, QED 0.24
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OCC
InChIKey: UZYITJZOYUMOQZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.43, ALogP 5.24, HBA 7, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)C(O)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: BFPCGNAMLGFTPV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.43, ALogP 4.73, HBA 8, HBD 3, PSA 119.59, QED 0.33
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OCC
InChIKey: IUKPUKAIZMZHJI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.44, ALogP 5.66, HBA 7, HBD 1, PSA 82.57, QED 0.42
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ncccc3F)c2[nH]1
InChIKey: DCQDWORRDTVBGL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 435.46, ALogP 3.59, HBA 6, HBD 4, PSA 128.71, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: URSXGACDJHBFJN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.44, ALogP 5.15, HBA 8, HBD 2, PSA 102.8, QED 0.41
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIKey: WDRXORCBTBXQBX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.41, ALogP 5.56, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(O)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: OLYMWKPKZVDPCV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4577 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.41, ALogP 5.05, HBA 9, HBD 2, PSA 136.71, QED 0.24
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OCC
InChIKey: DZFVHIRRFAADID-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.43, ALogP 5.24, HBA 7, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): CCOP(=O)(Cc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OCC
InChIKey: OUSKEGTXGKODAX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.47, ALogP 5.97, HBA 7, HBD 1, PSA 82.57, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Nc3ccc(CP(=O)(O)O)cc3)ncn2)c1
InChIKey: IODPOLOMIWXHEG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 386.3, ALogP 3.47, HBA 6, HBD 3, PSA 138.48, QED 0.33
Compound (SMILES): Nc1cccc(-c2cc(Nc3ccc(CP(=O)(O)O)cc3)ncn2)c1
InChIKey: MNFCFKSJBMLEFA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.32, ALogP 3.15, HBA 5, HBD 4, PSA 121.36, QED 0.41
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: GYMVAYZPQOPYJH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.44, ALogP 5.73, HBA 6, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OCC
InChIKey: GSAVDTFDQZGCCB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)c1ccccc1
InChIKey: AFBSODUBMZBGMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.49, ALogP 6.04, HBA 6, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: UPTQCGHREDOBNJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6432 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.41, ALogP 5.63, HBA 7, HBD 1, PSA 107.25, QED 0.27
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC
InChIKey: VNGPVPAVQLKJGA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 8056 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.44, ALogP 6.02, HBA 7, HBD 1, PSA 107.25, QED 0.23
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)c1ccccc1
InChIKey: JTAWGELRNFFWCF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.46, ALogP 5.94, HBA 7, HBD 1, PSA 107.25, QED 0.18
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: SFSDWINHMMLVKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 396.43, ALogP 5.3, HBA 6, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OCC
InChIKey: ROMWISXCKBTPPA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.46, ALogP 5.69, HBA 6, HBD 2, PSA 90.13, QED 0.35
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIKey: HSGUPAGFYAWDAY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.48, ALogP 5.61, HBA 6, HBD 2, PSA 90.13, QED 0.27
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: HQXFWJDXROHJFM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.44, ALogP 5.73, HBA 6, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OCC
InChIKey: LQIQHMBVHUJCSN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: YNSUEMNXVUMMKD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7774 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.41, ALogP 5.63, HBA 7, HBD 1, PSA 107.25, QED 0.27
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIKey: JZVPTAZYTCXRSM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.44, ALogP 6.02, HBA 7, HBD 1, PSA 107.25, QED 0.23
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: DDNQLWZUJVTHRI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7533 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.43, ALogP 5.3, HBA 6, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OCC
InChIKey: OQHQQBQSQYDIMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7474 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.46, ALogP 5.69, HBA 6, HBD 2, PSA 90.13, QED 0.35
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: RGDYNFMUBLZLPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.47, ALogP 6.04, HBA 6, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C
InChIKey: YDDFGIBZAMJXRH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7022 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.44, ALogP 5.94, HBA 7, HBD 1, PSA 107.25, QED 0.25
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C
InChIKey: IISOQYAOTJHYJA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.46, ALogP 5.61, HBA 6, HBD 2, PSA 90.13, QED 0.37
Compound (SMILES): CCCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: CQZOWVMFPZAQFL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.42, ALogP 5.08, HBA 5, HBD 2, PSA 84.34, QED 0.52
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: FULJYHFEQCLTOG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.42, ALogP 4.86, HBA 6, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: GAYQBHLKAGEUGS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 4.76, HBA 7, HBD 1, PSA 107.25, QED 0.32
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: YSBBCYQVQXQJLZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 9802 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.4, ALogP 4.43, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: VSRDDEIEFMDGOS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.42, ALogP 4.86, HBA 6, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: HHPMNGJSIDSQBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 411.44, ALogP 5.25, HBA 6, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: MNVXWIJLBYLPNE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.46, ALogP 5.16, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: XITIJGLLZSRAHY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 4.76, HBA 7, HBD 1, PSA 107.25, QED 0.32
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: SIQJWDUWLRBXMR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.41, ALogP 5.15, HBA 7, HBD 1, PSA 107.25, QED 0.29
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: OBGHHCYRUBRTRT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.06, HBA 7, HBD 1, PSA 107.25, QED 0.22
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: JAOYQONKKWYRTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 4.43, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: OMJGZAMYZHBSAE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.43, ALogP 4.82, HBA 6, HBD 2, PSA 90.13, QED 0.42
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: BEPNQRUVSGZKOU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6501 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.45, ALogP 4.73, HBA 6, HBD 2, PSA 90.13, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: NXQWKBTULGIQSQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.41, ALogP 4.79, HBA 7, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: PTJSRCCTIQSMGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 4.69, HBA 8, HBD 1, PSA 116.48, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: MMAGFOCFXQXAJC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.41, ALogP 4.79, HBA 7, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: MRUPDESYMWVYKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 4.69, HBA 8, HBD 1, PSA 116.48, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: AGLDGUHPJIPKAN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 4.36, HBA 7, HBD 2, PSA 99.36, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(P(=O)(O)O)c2)ncn1
InChIKey: KEJSIFQISWZRTF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.31, ALogP 2.7, HBA 5, HBD 3, PSA 104.57, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Nc3cccc(P(=O)(O)O)c3)ncn2)c1
InChIKey: ZATQGCMCRXRALQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.28, ALogP 2.6, HBA 6, HBD 3, PSA 138.48, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc(P(=O)(O)O)cc2)ncn1
InChIKey: QIQFLIODWFABIX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.31, ALogP 2.7, HBA 5, HBD 3, PSA 104.57, QED 0.6
Compound (SMILES): Nc1cccc(-c2cc(Nc3ccc(P(=O)(O)O)cc3)ncn2)c1
InChIKey: RDMRWYXFPSVLLR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.3, ALogP 2.27, HBA 5, HBD 4, PSA 121.36, QED 0.42
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OCC)ncn2)c1)OCC
InChIKey: SGDFLHLRJKFCHD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 439.5, ALogP 6.51, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CCCOc1ccccc1-c1cc(Nc2cccc(CP(=O)(CCC)OCC)c2)ncn1
InChIKey: PMDRPCHUVAKILA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.52, ALogP 6.9, HBA 6, HBD 1, PSA 73.34, QED 0.3
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC(C)C)ncn2)c1)OCC
InChIKey: VYQIKCMDFFPYEF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.52, ALogP 6.9, HBA 6, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3Oc3ccccc3)ncn2)c1)OCC
InChIKey: WHWKCUSCYHGQCV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.54, ALogP 7.9, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1)OCC
InChIKey: YYTWRZPWDPTELP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.57, ALogP 7.69, HBA 6, HBD 1, PSA 73.34, QED 0.2
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OC)c3)ncn2)c1)OCC
InChIKey: GGYOKBKAFSOLMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6937 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccc(OC)cc3)ncn2)c1)OCC
InChIKey: PHPONDAEOPOMOY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5414 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OC)c3OC)ncn2)c1)OCC
InChIKey: FYZUJJXBUSXQJJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.5, ALogP 6.13, HBA 7, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccc(F)cc3OC)ncn2)c1)OCC
InChIKey: DTXVXBZQJXIHJX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 443.46, ALogP 6.26, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OCc4ccccc4)c3)ncn2)c1)OCC
InChIKey: HLTPFCPTMAFNTA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.57, ALogP 7.69, HBA 6, HBD 1, PSA 73.34, QED 0.2
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3CC)ncn2)c1)OCC
InChIKey: VIDNWGHMNFOVGU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.5, ALogP 6.67, HBA 5, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: LDLGEHYWPPYLOH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.54, ALogP 7.3, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): CCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: WBVGUWUOTGUKKV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.49, ALogP 6.26, HBA 5, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CCCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: IIZHHHNHDPJHJK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.51, ALogP 6.65, HBA 5, HBD 2, PSA 84.34, QED 0.25
Compound (SMILES): Cc1cc(C)c(NC(=O)N/N=C/c2ccc(Br)cc2)c(C)c1
InChIKey: XRXAXUGEDLCJKJ-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.26, ALogP 4.53, HBA 2, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: MALSPTHTGYUNJG-UDWIEESQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.28, ALogP 4.73, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: QVNLLEFLGISSAQ-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.23, ALogP 4.22, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1F
InChIKey: ILGJGLKILKMTFU-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.22, ALogP 4.36, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: JUUCPUGVDNLCAC-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.78, ALogP 4.11, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccccc1F
InChIKey: BGTNAGJBMGGTLQ-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.32, ALogP 3.6, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1F
InChIKey: BSYQLHDMQOOMBE-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.35, ALogP 3.91, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1
InChIKey: VTPHTUYGQYTPBY-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.32, ALogP 3.6, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1F
InChIKey: YBANBMUCKJICHK-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.31, ALogP 3.74, HBA 2, HBD 2, PSA 53.49, QED 0.66
Compound (SMILES): Cc1cccc(/C=N/NC(=O)Nc2c(C)cccc2C)c1
InChIKey: YQQKYWUFJZHGPX-WOJGMQOQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 281.36, ALogP 3.77, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): CCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: MMIICRQLVCLGQO-XDHOZWIPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.39, ALogP 4.02, HBA 2, HBD 2, PSA 53.49, QED 0.65