lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DJUSGQCGAZFBSF-QNYSCSOTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1527.84
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: GGYHIXVMGNKTHP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.69, ALogP 3.8, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(F)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: MNNMFMKKDZNHHX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 443.7, ALogP 3.66, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccccc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: MTWGZXODJPNVJH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 425.71, ALogP 3.52, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: ACWCYADVAMCRRE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): Cc1cccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(Cl)nc2)C(C)(Cl)Cl)c1
InChIKey: CPYAHZBAIHCRRU-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.73, ALogP 3.83, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccs1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: CQIZXQCJIBJQDJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.74, ALogP 3.58, HBA 5, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(C(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: RDYVNHCZIOVQOV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.7, ALogP 4.54, HBA 4, HBD 3, PSA 102.2, QED 0.14
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(F)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: JZUZUEUFXGLEGJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 443.7, ALogP 3.66, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(OC(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: KNBLOEIDPDZODR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.7, ALogP 4.42, HBA 5, HBD 3, PSA 111.43, QED 0.13
Compound (SMILES): COc1cnccc1C(=O)NC(N/C(=N/C#N)Nc1ccc(Cl)nc1)C(C)(Cl)Cl
InChIKey: AESZSGCXHOXOAR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 456.72, ALogP 2.93, HBA 6, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(N/C(=N/C#N)Nc2ccc(Cl)nc2)C(C)(Cl)Cl)c1
InChIKey: ZVQYKWHRHJJUSJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.76, ALogP 3.54, HBA 6, HBD 3, PSA 120.66, QED 0.14
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: AKRCFPVGGYKXJI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 495.24, ALogP 4.17, HBA 4, HBD 3, PSA 102.2, QED 0.14
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccs1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: NMMPSCIKLALKGF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 465.29, ALogP 3.95, HBA 5, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(F)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: GLAOGHMBIOVSDL-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 477.25, ALogP 4.03, HBA 4, HBD 3, PSA 102.2, QED 0.15
Compound (SMILES): Cc1cccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)c1
InChIKey: REVUUXVVHSKXSP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 473.29, ALogP 4.2, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(F)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: LXKJGURDUNZFTF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.25, ALogP 4.03, HBA 4, HBD 3, PSA 102.2, QED 0.15
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: DVWHGZGUMABXGF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 528.15, ALogP 5.2, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(C(F)(F)F)nc2)C(C)(Cl)Cl)cc1
InChIKey: GHQXVOIOGVTSJA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.29, ALogP 4.2, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: GYZZBDLKKNZTQP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.7, ALogP 4.54, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(I)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: VARZTOUSNAUVDK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 585.16, ALogP 4.49, HBA 4, HBD 3, PSA 102.2, QED 0.12
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(C(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: HWAIIJMRNHEFRQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 527.26, ALogP 4.91, HBA 4, HBD 3, PSA 102.2, QED 0.13
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: JBZYQPVYNMFIDL-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 538.16, ALogP 4.65, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: BPBHPPHRTXMKOI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 504.6, ALogP 4.29, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(F)cc1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: UDRXKZNYAQAXAE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.15, ALogP 3.77, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: LGHXAJGIOQWBJH-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.14, ALogP 3.91, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NC(N/C(=N/C#N)Nc2cncc(Br)c2)C(C)(Cl)Cl)cc1
InChIKey: FLIFGOWGEVOLHM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.19, ALogP 3.94, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccs1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: CUZJDAHDTFOLNT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.19, ALogP 3.69, HBA 5, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)NC(N/C(=N/C#N)Nc2cncc(Br)c2)C(C)(Cl)Cl)c1
InChIKey: IHSSYKVCEBDMQG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 484.19, ALogP 3.94, HBA 4, HBD 3, PSA 102.2, QED 0.2
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: PRSNOWVESGXSLO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 539.05, ALogP 4.94, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(OC(F)(F)F)cc1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: URJHGIRONSZPOI-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 554.15, ALogP 4.53, HBA 5, HBD 3, PSA 111.43, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: HJJFENPUQDMNOP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 478.14, ALogP 4.32, HBA 4, HBD 3, PSA 102.2, QED 0.15
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccc(Cl)c1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: PLJKBKKKCUHYBD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.7, ALogP 3.66, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cccs1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: LHSQFXKKQLNRFJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.28, ALogP 3.07, HBA 5, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(F)nc2)C(C)(Cl)Cl)cc1
InChIKey: IBNGTFCMPMCDET-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.28, ALogP 3.32, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): Cc1cccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(F)nc2)C(C)(Cl)Cl)c1
InChIKey: FPLPBYRFXXEWSG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.28, ALogP 3.32, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(F)cc(F)c1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: DMXSCUUZLQQKNT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 445.23, ALogP 3.29, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(OC(F)(F)F)cc1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: GRYFUKKPZZSJJK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.25, ALogP 3.91, HBA 5, HBD 3, PSA 111.43, QED 0.11
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(F)cc1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: NLIUYDBYWNIEBV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 427.24, ALogP 3.15, HBA 4, HBD 3, PSA 102.2, QED 0.17
Compound (SMILES): CC(c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1F
InChIKey: PUYQPQMTHBTYJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.29, ALogP 2.27, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCC(c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1F
InChIKey: BGKLIWYEOPOXND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 293.32, ALogP 2.66, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: AUVZNKJXGYXDKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 293.32, ALogP 2.57, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: JCBCIARBMHQADT-ROPOSLPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1483.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NHZMVDAFDXFZKS-TXAKWSSASA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1529.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: OZYNGZRNLAJGGF-WYBOVAMQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1563.87
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YNDCFKVHDGDXRC-DXKTZEAXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1589.91
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: IFHUORDJRMPYJJ-IWFCEHJSSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1603.76
Compound (SMILES): CCC(c1nc(N(C)C)[nH]c(=O)c1C)c1c(F)cccc1F
InChIKey: AJRJTFQSUQGEMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CCc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: CPXSCMDBZJDCCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.34, ALogP 2.83, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1
InChIKey: JISBOJIHFHAQPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.39, ALogP 3.12, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: HDOCGJCVEXCJAE-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Binding affinity to HIV-1 reverse transcriptase K103N mutant assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.34, ALogP 2.96, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C(C)C)[nH]c1=O
InChIKey: VQJKUVSKZOTZTB-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Binding affinity to HIV-1 reverse transcriptase K103N mutant assessed as inhibition constant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: RFKFMMPMRXVZGS-QNYSCSOTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1527.84
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FXJGMDBUUGUSAE-QNYSCSOTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1527.84
Compound (SMILES): CCCN(C)c1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: OBLNEWAKNNXMEQ-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Binding affinity to HIV-1 reverse transcriptase K103N mutant assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.37, ALogP 3.35, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: BHKMKNFRWXBMAG-QNYSCSOTSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1527.84
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCCCC2)[nH]c1=O
InChIKey: SZJUURXLLYTLKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: CQFHTAOWHQBLSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.35, ALogP 2.34, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: ZUVVXYGGMSOHJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.42, ALogP 3.06, HBA 4, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CCCNc1nc(C(C)c2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: LNUDMAONMFIZPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 307.34, ALogP 3.33, HBA 3, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C1c2ccccc2-c2nnc(COc3ccccc3)cc21
InChIKey: FYSBXMGLLLBKBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.31, ALogP 3.27, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(COc3ccc(F)cc3)cc21
InChIKey: XOBSWGPLKIWSPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 306.3, ALogP 3.41, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nnc(OCc3ccccc3)cc21
InChIKey: VGYKBVHPMKRWFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.31, ALogP 3.27, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CJBITXMCHBQEBZ-PGXNEIGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta-opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 965.16, ALogP 2.79, HBA 10, HBD 8, PSA 249.52, QED 0.06
Compound (SMILES): O=C1c2ccccc2-c2nncc(-c3ccc(Cl)cc3)c21
InChIKey: AYFBOKYZSBZAHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nn(-c3ccccc3)c(=O)cc21
InChIKey: AEKBWRQGPIIVHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 274.28, ALogP 2.44, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): Cc1ncc2c(n1)C(=O)c1ccccc1-2
InChIKey: QMXCHNWJZQMLGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): c1ccc(-c2ncc3c(n2)Cc2ccccc2-3)cc1
InChIKey: WKNLNSYWILENQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 244.3, ALogP 3.71, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): c1ccc(-c2ncc3c(n2)-c2ccccc2C3)cc1
InChIKey: GOMPLLCNQNCUNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 244.3, ALogP 3.71, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCOCn1c(C)c(CNc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]c1=O
InChIKey: HURIEZSVDYQDOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.67, ALogP 3.41, HBA 5, HBD 2, PSA 76.12, QED 0.74
Compound (SMILES): O=C1c2ccccc2-c2ncnc(-c3ccccc3)c21
InChIKey: UNTDCABJEUFVOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nc(-c3ccccc3)nnc21
InChIKey: OERHOWFXDDHRBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.27, ALogP 2.75, HBA 4, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): CCOCn1c(C)c(CNc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O
InChIKey: FLZJGJWZYOBUNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP 1.36, HBA 7, HBD 2, PSA 119.26, QED 0.58
Compound (SMILES): O=C1c2ccccc2-c2nc(-c3cccc([N+](=O)[O-])c3)nnc21
InChIKey: UXOQLMUKTMDTGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.27, ALogP 2.66, HBA 6, HBD 0, PSA 98.88, QED 0.42
Compound (SMILES): CCOCn1c(C)c(CNc2cc(C)ccc2C)c(=O)[nH]c1=O
InChIKey: MFMPDLAKXGJQEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.39, ALogP 2.07, HBA 5, HBD 2, PSA 76.12, QED 0.85
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)nc21
InChIKey: WNZPYDOLTGEVCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 304.27, ALogP 2.66, HBA 6, HBD 0, PSA 98.88, QED 0.42
Compound (SMILES): c1ccc2c(c1)nnc1c3ccccc3[nH]c21
InChIKey: INIUTIRISOYVHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 219.25, ALogP 3.26, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCOCn1c(C)c(CNc2ccccn2)c(=O)[nH]c1=O
InChIKey: STCWUUJWGPWRLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.32, ALogP 0.85, HBA 6, HBD 2, PSA 89.01, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCc1c-2[nH]c2ccccc12
InChIKey: UPUQYBJFFYMNQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.29, ALogP 3.93, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): Cc1c(CN(C)c2ccccc2)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: GDKAXBJVORGIPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.43, ALogP 2.66, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): Cc1ccc(NCc2c(C)n(COCc3ccccc3)c(=O)[nH]c2=O)cc1
InChIKey: NTMBKKVNIZSRNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.43, ALogP 2.94, HBA 5, HBD 2, PSA 76.12, QED 0.67
Compound (SMILES): Cc1c(CNc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: SVGQKRVZCBTPJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.74, ALogP 4.59, HBA 5, HBD 2, PSA 76.12, QED 0.51
Compound (SMILES): Cc1c(CNC2CCCCC2)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: MPSJKOMKWMLWNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.45, ALogP 2.44, HBA 5, HBD 2, PSA 76.12, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN
InChIKey: VIPTXSCSZKOVSA-BGERDNNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta-opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.52, ALogP 0.91, HBA 5, HBD 4, PSA 121.68, QED 0.56
Compound (SMILES): O=C(NN1CCOCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.O=S(=O)(O)O
InChIKey: OBPAVQCOFPPHAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.76, ALogP 4.32, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](N)C(C)C)c1
InChIKey: DHQLNQGLDLPYPC-KOSHJBKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.01, ALogP 4.97, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: HVPGKQVCIVIZEX-NLFFAJNJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.05, ALogP 5.14, HBA 3, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: IMYWIXVEAKDSQK-DVECYGJZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.02, ALogP 4.83, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LPIMZWKKMREGHM-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.11, ALogP 4.82, HBA 4, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): CNCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C
InChIKey: LAHUDBCXWRATGM-HRFSGMKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 517.09, ALogP 4.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: NIDQERYOGAPSJL-MNNSJKJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 545.14, ALogP 5.08, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: XEPRNTQLEBCAFA-HLADLETHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.18, ALogP 5.25, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: FRHBHVROLQSPMW-BTYSJIOQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 527.15, ALogP 4.94, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XHASNPJPTJYEPD-DFHRPNOPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 513.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1
InChIKey: SSCJBDJJWLFQLZ-ZBLYBZFDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 499.1, ALogP 4.34, HBA 4, HBD 2, PSA 78.67, QED 0.54
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(OC)c(OC)cc1Br
InChIKey: BLWBCYSXCOJFMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.35, ALogP 4.71, HBA 4, HBD 0, PSA 51.13, QED 0.64
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZAVGGNVFCVGTHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.4, ALogP 3.84, HBA 4, HBD 0, PSA 75.81, QED 0.59
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CCN1C(=O)c2ccccc2C1=O
InChIKey: MSFLLWRKYGCUSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.45, ALogP 3.03, HBA 4, HBD 0, PSA 70.05, QED 0.73
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc2c(cc1C)OCO2
InChIKey: MPYRVOAJFAMHDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 216.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.44, ALogP 3.97, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1CC(=O)c1ccc(Cl)cc1
InChIKey: GMYZYXFDWJWXDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 280.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.86, ALogP 4.27, HBA 3, HBD 0, PSA 49.74, QED 0.72
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-n2nnnc2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: QDFOCDSQMLOJPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 356.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 670.86, ALogP 8.96, HBA 6, HBD 0, PSA 76.27, QED 0.13
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Br)cc1
InChIKey: NZQPLTFMMZVHAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.3, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=S(=O)(/C=C\c1ccc2c(c1)no[n+]2[O-])c1ccccc1
InChIKey: VESHTZNBTIBTKN-HJWRWDBZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 cruzipain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.31, ALogP 1.91, HBA 5, HBD 0, PSA 87.11, QED 0.69
Compound (SMILES): C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.3, ALogP 1.74, HBA 5, HBD 2, PSA 94.55, QED 0.88
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: YTHNMZSSIPVUMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.38, ALogP 4.06, HBA 4, HBD 4, PSA 106.69, QED 0.36
Compound (SMILES): O=C(Nc1ccc(O)cc1O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: SLYZIWYJXUAXQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.38, ALogP 3.77, HBA 5, HBD 5, PSA 126.92, QED 0.24
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccccc4)n[nH]3)cc2)c(O)c1
InChIKey: KCAUAGZQCXVGSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 343.39, ALogP 4.9, HBA 4, HBD 4, PSA 81.17, QED 0.42
Compound (SMILES): CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIKey: MYHOUKHXSVKHBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 414.51, ALogP 5.4, HBA 5, HBD 5, PSA 93.2, QED 0.28
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CN5CCCC5)cc4)n[nH]3)cc2)c(O)c1
InChIKey: FWKYXJNFMVWNMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 426.52, ALogP 5.49, HBA 5, HBD 4, PSA 84.41, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIKey: GRGYFHNWICGOLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human CHK1 expressed in baculovirus/insect cell system
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 412.49, ALogP 5.15, HBA 5, HBD 5, PSA 93.2, QED 0.29