lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C.O=C(O)C(F)(F)F
InChIKey: XOKFNMZIMAFKBZ-HRRRVAJXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 579.78, ALogP 1.86, HBA 7, HBD 3, PSA 137.15, QED 0.25
Compound (SMILES): COC1=CC(=O)N(C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C.O=C(O)C(F)(F)F
InChIKey: RVBNUPHVSIETFQ-CZKPIHMQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 579.78, ALogP 2.21, HBA 7, HBD 3, PSA 137.15, QED 0.25
Compound (SMILES): CO[C@H]1CC(=O)N(C(=O)CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C.O=C(O)C(F)(F)F
InChIKey: WCJYLLHSYNZOBZ-MWMGQUAUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.8, ALogP 2.08, HBA 7, HBD 3, PSA 137.15, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1)N(C)C.O=C(O)C(F)(F)F
InChIKey: WZIXJSRDMHBKBB-KRVSLDENSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 642.89, ALogP 2.91, HBA 6, HBD 5, PSA 148.74, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)N(C)C.O=C(O)C(F)(F)F
InChIKey: NGNXKLAYFKUEEC-DYFJBPEDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 680.89, ALogP 0.72, HBA 9, HBD 5, PSA 186.48, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: KJYQVMJRYKYKJF-QHIUFYHGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 628.86, ALogP 2.52, HBA 6, HBD 5, PSA 148.74, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)Nc1nccs1.O=C(O)C(F)(F)F
InChIKey: MXSIOOOMPCEYRL-AZBKUTRJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 621.85, ALogP 2.3, HBA 8, HBD 5, PSA 161.63, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: KJYQVMJRYKYKJF-LGWHEPRFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 628.86, ALogP 2.52, HBA 6, HBD 5, PSA 148.74, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: NWYUAYDYOBONNT-BGWFXLPBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 612.82, ALogP 2.02, HBA 6, HBD 5, PSA 148.74, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1)C(C)C)N(C)C.O=C(O)C(F)(F)F
InChIKey: XOPSGKAXPIOCMM-KQRIYTONSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 742.02, ALogP 3.05, HBA 7, HBD 6, PSA 177.84, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)N(C)C.O=C(O)C(F)(F)F
InChIKey: ZEESGJNKYZEFFZ-LAFKEHSDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 780.02, ALogP 0.87, HBA 10, HBD 6, PSA 215.58, QED 0.07
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C1.O=C(O)C(F)(F)F
InChIKey: BFFLBCSIHCMNEM-LMZUPGNCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 563.74, ALogP 1.59, HBA 7, HBD 3, PSA 137.15, QED 0.26
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1C(C)C.O=C(O)C(F)(F)F
InChIKey: PCXSXQFEQQSLGX-ZKIFXGEKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 9.52 nM (pChEMBL 8.020000457763672)
Descriptors: MW 605.82, ALogP 2.62, HBA 7, HBD 3, PSA 137.15, QED 0.23
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: RONGGZNUYYEBLM-AJMNPPISSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 669.86, ALogP 2.91, HBA 8, HBD 4, PSA 157.38, QED 0.18
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: FOJRDKJOMKTMMK-JIQKKVDDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 692.9, ALogP 3.69, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1CC(OCc2ccccc2)=CC1=O.O=C(O)C(F)(F)F
InChIKey: VPRYDLHBBWGTJD-ZFFYLYCPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 639.84, ALogP 3.16, HBA 7, HBD 3, PSA 137.15, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OCc2ccccc2)[C@@H]1C(C)C.O=C(O)C(F)(F)F
InChIKey: NJBCECYZBNDAAI-LFLNILOVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 681.92, ALogP 4.19, HBA 7, HBD 3, PSA 137.15, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: AQXNFMVUNMXJCH-UZQCTUPQSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant F13a (unknown origin) using H-Tyr-Glu(pNA)-Val-Lys-Val-Ile-Gly-NH2 as substrate by chromogenic assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 4194.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: QFSBEQOTKBHQHF-WYMSVXPSSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant F13a (unknown origin) using H-Tyr-Glu(pNA)-Val-Lys-Val-Ile-Gly-NH2 as substrate by chromogenic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2615.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: FYIRQMLPWGQOGW-HYMFVNCGSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of recombinant F13a (unknown origin) using H-Tyr-Glu(pNA)-Val-Lys-Val-Ile-Gly-NH2 as substrate by chromogenic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 3535.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC
InChIKey: JSLYAXCDVIWLRV-FYVZGHGISA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Binding affinity to recombinant F13A (unknown origin) by microscale thermophoresis method
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 4580.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: FPODXQTWIGTPOD-ISKVKQHWSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Binding affinity to recombinant F13A (unknown origin) by microscale thermophoresis method
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3849.44
Compound (SMILES): C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
InChIKey: LNIRXDCIYOBRPL-CYBMUJFWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.73, ALogP 0.43, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): C[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: GPHYVVDMOPSOAK-CQSZACIVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.72, ALogP 1.41, HBA 4, HBD 3, PSA 100.44, QED 0.74
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2ccccc2)N1
InChIKey: KDEHHSHGVKUYEZ-IBGZPJMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.79, ALogP 2.55, HBA 4, HBD 3, PSA 100.44, QED 0.6
Compound (SMILES): Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: WIKRDIGSYVQGTH-IBGZPJMESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.81, ALogP 2.25, HBA 5, HBD 3, PSA 113.33, QED 0.58
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(Cl)ccc3o2)(c2nccs2)N1
InChIKey: LBVBVIKJOWWVJX-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.81, ALogP 2.01, HBA 6, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: NPWGFJCNOCYDSO-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: SZDCEHDWAAZEPH-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.78, ALogP 1.28, HBA 6, HBD 3, PSA 118.26, QED 0.58
Compound (SMILES): Cn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: PDBQNZHFRVAZBC-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 1.65, HBA 6, HBD 3, PSA 118.26, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3cccc(N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OUUGHQCLGQFHKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.95, ALogP 5.11, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NGEDNFKTVIOWEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.94, ALogP 3.99, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: KXBYACQQJJSRDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HFSFQKRLHNHWPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WKNLHPCRELAACV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.94, ALogP 4.42, HBA 5, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NN(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CSSYYMDTOQBMBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.98, ALogP 5.05, HBA 4, HBD 2, PSA 82.27, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YSKHEIVCJQLEOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.92, ALogP 4.79, HBA 4, HBD 2, PSA 92.17, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JRTBBYIREZFTKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.99, ALogP 5.26, HBA 4, HBD 2, PSA 79.03, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: MFDKEHDMGROWDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.02, ALogP 5.82, HBA 4, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccs3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IWPVGRJQBHHROO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.02, ALogP 5.3, HBA 4, HBD 2, PSA 79.03, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c([N+](=O)[O-])cnc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: HLORWOKIAJHNMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.98, ALogP 4.11, HBA 7, HBD 2, PSA 139.99, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WOULWISOHTZRJX-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.98, ALogP 5.16, HBA 4, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): O=Cc1cc2cnccc2s1
InChIKey: WLWWQVDSQWYRIV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=Cc1cc2ccncc2s1
InChIKey: WVSKUUMKOLSXHM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): NCc1csc2ccc(Cl)cc12
InChIKey: VRNXLYAXYIHHHH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed-type inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 197.69, ALogP 3.01, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CNCc1cc2ccccc2s1
InChIKey: FKHVKIIMXLUFHI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 177.27, ALogP 2.62, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): NCc1csc2ccc(Br)cc12
InChIKey: DVYWOASQESEKEC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Mixed-type inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 242.14, ALogP 3.12, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): O=Cc1ccc2sccc2c1
InChIKey: QHHRWAPVYHRAJA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): NCc1cc2cnccc2s1
InChIKey: MWPZMIAZMPWLHW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 164.23, ALogP 1.75, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CN(C)Cc1cc2cnccc2s1
InChIKey: HZFBTQKLAMCOQG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 192.29, ALogP 2.36, HBA 3, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CNCc1cc2cnccc2s1
InChIKey: NRLQDHIBSGMYGV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 178.26, ALogP 2.02, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CNCc1cc2cccnc2s1
InChIKey: KHFQWFNNJCRAEH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 178.26, ALogP 2.02, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): O=Cc1cc2ccccc2s1
InChIKey: NXSVNPSWARVMAY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cc1ccc2sc(C=O)cc2c1
InChIKey: SIHFZJLPKQUYAH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 176.24, ALogP 3.02, HBA 2, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): O=Cc1csc2ccc(Br)cc12
InChIKey: LQLMHAYNFMAEHI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.11, ALogP 3.48, HBA 2, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): NCc1cc2ccncc2s1
InChIKey: WFWJXEBBSYBELI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 164.23, ALogP 1.75, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): NC(=S)c1csc2ccncc12
InChIKey: ILTFIPDYOABDPU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 194.28, ALogP 1.93, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): O=Cc1cc2cccnc2s1
InChIKey: HGZQKYOLRLVMHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 163.2, ALogP 2.11, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=Cc1cccc2ccsc12
InChIKey: WSSVAOKEXMFMIO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 162.21, ALogP 2.71, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): OCc1cc2ccccc2s1
InChIKey: SUHKSQTXXZQEBH-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 164.23, ALogP 2.39, HBA 2, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): OCc1csc2ccccc12
InChIKey: UYGMKSKKGSUAHB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 164.23, ALogP 2.39, HBA 2, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): N#Cc1csc2ccc(Cl)cc12
InChIKey: SXWOPXJSURXXCM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 193.66, ALogP 3.43, HBA 2, HBD 0, PSA 23.79, QED 0.63
Compound (SMILES): N#CCc1csc2ccc(Cl)cc12
InChIKey: JTPXNKOVUOJIKL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 207.69, ALogP 3.62, HBA 2, HBD 0, PSA 23.79, QED 0.7
Compound (SMILES): Cc1csc2ccc(Cl)cc12
InChIKey: UWDQVEPXORTQFO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 182.68, ALogP 3.86, HBA 1, HBD 0, PSA 0, QED 0.58
Compound (SMILES): O=Cc1ccc2occc2c1
InChIKey: LLLBDLDNTMMZHL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 146.14, ALogP 2.25, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): N#Cc1ccc2occc2c1
InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Irreversible inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 143.14, ALogP 2.3, HBA 2, HBD 0, PSA 36.93, QED 0.57
Compound (SMILES): N#Cc1cc2ccccc2o1
InChIKey: ZQGAXHXHVKVERC-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 143.14, ALogP 2.3, HBA 2, HBD 0, PSA 36.93, QED 0.57
Compound (SMILES): O=Cc1cc2cc(Br)ccc2o1
InChIKey: UPEGFMDITWHVHV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 225.04, ALogP 3.01, HBA 2, HBD 0, PSA 30.21, QED 0.7
Compound (SMILES): OCc1cc2cc(Br)ccc2o1
InChIKey: JYYWIDBNICYLBN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 227.06, ALogP 2.69, HBA 2, HBD 1, PSA 33.37, QED 0.81
Compound (SMILES): NCc1cc2cc(Br)ccc2o1
InChIKey: UOODONZLFBRQNV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 226.07, ALogP 2.65, HBA 2, HBD 1, PSA 39.16, QED 0.81
Compound (SMILES): O=CCc1coc2ccccc12
InChIKey: IDIWXBHNEVHKCY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP 2.17, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=Cc1ccc2[nH]ccc2c1
InChIKey: ADZUEEUKBYCSEY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Competitive inhibition of human CYP2A6 in baculovirus-infected insect cell system assessed as nicotine metabolism after 15 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Cn1ccc2cc(C=O)ccc21
InChIKey: XIVDZBIBWGQOTI-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 159.19, ALogP 1.99, HBA 2, HBD 0, PSA 22, QED 0.58
Compound (SMILES): O=Cc1ccc2cc[nH]c2c1
InChIKey: VSPBWOAEHQDXRD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): Cn1ccc2ccc(C=O)cc21
InChIKey: QGAKKGIWURKKHV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 159.19, ALogP 1.99, HBA 2, HBD 0, PSA 22, QED 0.58
Compound (SMILES): O=Cc1c[nH]c2cccc(Br)c12
InChIKey: IPAFHZDRYAWZOB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 224.06, ALogP 2.74, HBA 1, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): Cc1cc2cc(N)ccc2[nH]1
InChIKey: JQULCCZIXYRBSE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 146.19, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.55
Compound (SMILES): O=Cc1c[nH]c2cc(Br)ccc12
InChIKey: WCCLQCBKBPTODV-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 224.06, ALogP 2.74, HBA 1, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): CCc1ccc(C#N)cc1
InChIKey: SXFFMFAQNAFSLF-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 131.18, ALogP 2.12, HBA 1, HBD 0, PSA 23.79, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-XMMPIXPASA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIKey: GUBQEQSMHAYLBR-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 589.66, ALogP 5.97, HBA 4, HBD 2, PSA 70.67, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O)c1ccccc1OCc1ccccc1
InChIKey: DHBDEJPQMVGTSZ-AREMUKBSSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.52, ALogP 6.38, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CN(C)CCNC(=O)C(Cc1ccc(-c2cn3ccccc3n2)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIKey: RDTXZLWYTGSRKV-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.69, ALogP 4.6, HBA 6, HBD 2, PSA 87.97, QED 0.23
Compound (SMILES): CN(C)CCNC(=O)C(Cc1ccc(-c2cc(C(F)(F)F)nn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIKey: LEAFRVMELBUZIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.65, ALogP 4.7, HBA 6, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)C(Cc1ccc(-c2nccn2C)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIKey: IWAIXWWOFXRIMW-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.65, ALogP 3.69, HBA 6, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)cc1Cl
InChIKey: PCUZGOUHCKTGSC-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 576.06, ALogP 5.83, HBA 4, HBD 2, PSA 70.67, QED 0.3
Compound (SMILES): CN(C)CC(=O)NCC(Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1)NC(=O)c1ccccc1OCc1ccccc1
InChIKey: JNSRGEVQZRGFDS-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.66, ALogP 5.97, HBA 4, HBD 2, PSA 70.67, QED 0.21
Compound (SMILES): COCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: CWJYPWMOERGZPQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.61, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCOc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: VBZLFDDSJUUBFH-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.61, ALogP 4.8, HBA 5, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c1
InChIKey: FXWZTYUATPUVDI-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 571.64, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): CCOc1cccc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c1
InChIKey: UBXTYMUIQFZANS-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 527.59, ALogP 4.79, HBA 4, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIKey: FCNFVEJKQISIMT-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 545.67, ALogP 5.71, HBA 4, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): Cc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)c(C2CC2)o1
InChIKey: PKJCNVBPDXZMDO-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 527.59, ALogP 5.17, HBA 4, HBD 2, PSA 74.58, QED 0.38
Compound (SMILES): C/C=C/c1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1C
InChIKey: YNKAPRZFCFBVEL-FNORWQNLSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.63, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1C
InChIKey: NITWYWFBQXEHJU-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 539.64, ALogP 5.65, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): COCc1cc(C(=O)NC(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1OC
InChIKey: ZEHRNFWJWQMEEQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 573.61, ALogP 4.43, HBA 6, HBD 2, PSA 89.13, QED 0.31