lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.COc1cc2c(cc1OC)[C@@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: JGNHOXAUYJLPTL-APTPAJQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.c1ccc([C@H]2CN3CCC[C@H]3c3[nH]c4ccccc4c32)cc1
InChIKey: RDTGEPHDWZACIP-CLRXKPRGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 288.39, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): Br.Cn1ccc2c1[C@@H](c1ccccc1)CN1CCC[C@@H]21
InChIKey: XRODTFPDSBPXJT-RCPFAERMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 252.36, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.Nc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-APTPAJQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Br.O=[N+]([O-])c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Br.c1ccc2c(c1)[C@@H](C1CCCCC1)CN1CCC[C@@H]21
InChIKey: QANFOWURPNOURX-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 255.4, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-MOGJOVFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Oc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.COc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Br.O[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: GNNWADGUBDTICK-CJRXIRLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 265.36, ALogP 3.07, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Br.c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1
InChIKey: FZJAVBJTFJDHPI-LYCTWNKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 261.42, ALogP 4.09, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Br.C[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21
InChIKey: LHTJLRVNEVQUPD-GRTNUQQKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 263.38, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: MNKQDNJUUWFHIV-SQQLFYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 255.34, ALogP 4.01, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: NMOWLQJGQMLAKI-UFRBEDTPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: MNKQDNJUUWFHIV-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 255.34, ALogP 4.01, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c2ccccc21.Cl
InChIKey: WTUOCPKZVCYSSN-WCRWPNQISA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.44, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(OC)cc2)c2ccccc21.Cl
InChIKey: IAXNFPNHCGAXIW-NKGQWRHHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: LAVLWERRVGEVQL-SQQLFYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(OC)cc2)c2ccccc21.Cl
InChIKey: IAXNFPNHCGAXIW-QVNYQEOOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(OC)c2)c2ccccc21.Cl
InChIKey: QZMMNOIVSCRKFO-NKGQWRHHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2OC)c2ccccc21.Cl
InChIKey: FJVJOFLICIZUSF-CVLQQERVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2cccc(OC)c2)c2ccccc21.Cl
InChIKey: QZMMNOIVSCRKFO-QVNYQEOOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: FRGRVQZKRCFTHR-SQQLFYIASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.24, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCOc1ccc([C@@H]2CC[C@@H](NC)c3ccccc32)cc1.Cl
InChIKey: WBVQUNQAZMTQGJ-OZYANKIXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 309.45, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2OC)c2ccccc21.Cl
InChIKey: FJVJOFLICIZUSF-SATBOSKTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 267.37, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: WLJRSPZEWYZFIZ-UFIUYGHPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: JHCPSTPESOERTA-QVNYQEOOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: RGIOBESKZAHOIX-QVNYQEOOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.82, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: CNTIPOOUCHSLEN-LWHGMNCYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: CRFNAKDBQBDHAU-LINSIKMZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 291.32, ALogP 4.63, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: DAODUPACAXLWAF-LINSIKMZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.32, ALogP 4.63, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: YKXHIERZIRLOLD-RISSCEEYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.21, ALogP 4.92, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: FRGRVQZKRCFTHR-RVXRQPKJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.24, ALogP 4.64, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21.Cl
InChIKey: PUUKSGXGIMOJKJ-KYLFUZKPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 285.36, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCCOc1ccc([C@@H]2CC[C@H](NC)c3ccccc32)cc1.Cl
InChIKey: WBVQUNQAZMTQGJ-ZXRBMNSTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.45, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c2ccccc21.Cl
InChIKey: WTUOCPKZVCYSSN-UULHHVIKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.44, ALogP 5.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: RGIOBESKZAHOIX-NKGQWRHHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 285.82, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: JHCPSTPESOERTA-NKGQWRHHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: WLJRSPZEWYZFIZ-YNDBEVAQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cl.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: NWBAPVGZOYNQCZ-ZQNGGSPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from kappa opioid receptor
Measurement: Ki > 5319 nM (pChEMBL 5.27400016784668)
Descriptors: MW 532.68, ALogP 5.88, HBA 4, HBD 2, PSA 57.72, QED 0.29
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.55, ALogP 2.5, HBA 8, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccccc3O)c2c1
InChIKey: XQBRDVAYQUCUCM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.71
Compound (SMILES): CN(C)C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12
InChIKey: BCJDUCIYACZTNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.81, ALogP 3.67, HBA 5, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): Cc1ccn2c(NC(=O)c3ccccc3)c(-c3cccs3)nc2c1
InChIKey: OVFLFOQKWYSFNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 333.42, ALogP 4.62, HBA 4, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: VDEFVSPDRMOQOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.91, ALogP 4.16, HBA 7, HBD 1, PSA 102.95, QED 0.34
Compound (SMILES): N#Cc1c(Cl)cccc1-n1ccnc1
InChIKey: YHOLVZHNEDDOJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.63, ALogP 2.4, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
InChIKey: UVWDJWHHYXEIOQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  17225 nM (pChEMBL 4.763999938964844)
Descriptors: MW 407.59, ALogP 4.41, HBA 8, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)nc2c1
InChIKey: OAKXTJNUYRDGDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.51, ALogP 2.03, HBA 8, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIKey: MSDDZGUEXWKANF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.59, ALogP 3.34, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1
InChIKey: YQLIYMJQFOUPJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 2.35, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: VTNQGJWQDGOEIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.37, ALogP 2.26, HBA 4, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
InChIKey: SPAGKXAUUQFSEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.35, ALogP 3.02, HBA 5, HBD 1, PSA 73.47, QED 0.76
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)CC1
InChIKey: HELQBULJEYEPSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76091 nM (pChEMBL 4.11899995803833)
Descriptors: MW 440.59, ALogP 1.52, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)C1COc2ccccc2O1
InChIKey: NIIZZBGGPNIYNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.29, ALogP 1.54, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ZWJGFHOKMUWIOU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 432.88, ALogP 4.35, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1
InChIKey: SFOROUDOGODPBP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.45, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: PYUCKKYNWRPHDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 345.4, ALogP 4.1, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: NFSAPDZIUOMVPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.41, ALogP 3.46, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1
InChIKey: MGZKWALPWYOVTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.4, ALogP 3.65, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1
InChIKey: JJRPAPNYKNNKPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 294.36, ALogP 2.1, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1
InChIKey: XOEFGDZEPBXRLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 4.01, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(Cl)cc1)(Nc1nc(C)cs1)C(F)(F)F
InChIKey: LUJFWTUTMYVNJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.8, ALogP 3.38, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: DSOBUBNQGZZXEE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.43, ALogP 2.74, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCc1cccnc1
InChIKey: DNMQGCWATKNXSP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.26, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O
InChIKey: IJQDQFALBIQPLA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIKey: JMUDOPNJLMACFX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COC(=O)C(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: AWYRDIXOAGCTEJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.4, ALogP 2.48, HBA 8, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: NWZXYVJACIXMGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.26, ALogP 1.6, HBA 7, HBD 2, PSA 110.61, QED 0.72
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: YFCFRIAEFMJFQT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIKey: NMHSTTMKOCKHGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1OC
InChIKey: CYKSIGMPZBAPCK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): C#CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: IDFWJCUNWVMQIL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 357.39, ALogP 3.17, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccnc1
InChIKey: ZSBLVYQWWDSOFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.24, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): COc1ccccc1CNCc1cccs1.Cl
InChIKey: ZTDFEMSHNAEUIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.34, ALogP 3.05, HBA 3, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)sc2c1CCC2
InChIKey: ZSARXPNXOGDPEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.36, ALogP 1.77, HBA 8, HBD 1, PSA 116.36, QED 0.5
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NCc1ccccc1Cl
InChIKey: SZTUFORWTYQBOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.99, ALogP 3.77, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccccc2)c1
InChIKey: QBZZWRQJLDAYOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.55, ALogP 3.46, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: FXXHEQMVWSTAOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 325.37, ALogP 2.43, HBA 5, HBD 2, PSA 76.38, QED 0.73
Compound (SMILES): O=C(CS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ACNZBMHWJOTYOX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 344.22, ALogP 3.41, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1
InChIKey: PKPMUESBGSMBJB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.26, ALogP 2.09, HBA 6, HBD 1, PSA 105.92, QED 0.7
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(C)cs3)=C2N)cc1OC
InChIKey: MXXVBSNCORNGPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.45, ALogP 2.22, HBA 7, HBD 1, PSA 77.68, QED 0.85
Compound (SMILES): CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(Cl)c1
InChIKey: NLKKWPGPZMARCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.84, ALogP 3.62, HBA 4, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-n2cncn2)c(F)c1
InChIKey: KXDQCVZGWJKRMH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.19, ALogP 1.19, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.Cl
InChIKey: AAKHBJRGDGUPSN-YDALLXLXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.38, ALogP 3.09, HBA 5, HBD 1, PSA 50.95, QED 0.87
Compound (SMILES): O=C(CCc1ccccc1)NCc1cccnc1
InChIKey: XIXWLMBUSDWEFD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)c1
InChIKey: BDBQDRWVUVQCIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.41, ALogP 4.08, HBA 5, HBD 2, PSA 68.18, QED 0.82
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1N
InChIKey: RROSHIIMNNWHFW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.3, ALogP 3.29, HBA 3, HBD 1, PSA 49.81, QED 0.8
Compound (SMILES): CCCNC(=O)CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: CDGYTFLYAFTUJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.86, ALogP 2.87, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: WHDBSPNUMGQOCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 1.5, HBA 6, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl
InChIKey: NGEVBVBZRCYKHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.84, ALogP 2.72, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): COc1cc(CNCc2cccs2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: WXGHMTPNHFESMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.5, ALogP 3.34, HBA 5, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(-n3cccc3)[nH]nc2n1
InChIKey: FGIWFQSFCNQKNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.26, ALogP 2.37, HBA 3, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1Cl)C1c2ccccc2Oc2ccccc21
InChIKey: KNMWVEZKOYZTHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.78, ALogP 4.61, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: QOUMQMGQVWJEMX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.52, ALogP 2.82, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1
InChIKey: NSNVOOIMZUMTPC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VPBGAJIPGACAOS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 455.38, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OCC
InChIKey: QDURLYVSVSUTHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.51, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIKey: GDAVECVUNPFRFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.31, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2)c1
InChIKey: KOYOFHUJVPVIPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCCN1CCOCC1
InChIKey: ZZUUFZGULQUYPH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.93, ALogP 2.56, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: VBSPHZOBAOWFCL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.93, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIKey: KMZQAVXSMUKBPD-DJWKRKHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.66, HBA 6, HBD 1, PSA 90.66, QED 0.43