lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1
InChIKey: FZJAVBJTFJDHPI-LYCTWNKOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Br.N=C(NCc1ccc(Br)cc1)SCCCc1c[nH]cn1
InChIKey: JAHWQKIRAGACAI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.29, ALogP 3.56, HBA 3, HBD 3, PSA 64.56, QED 0.42
Compound (SMILES): O=c1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]1
InChIKey: USAZACJQJDHAJH-KDEXOMDGSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC
Measurement: EC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.3, ALogP -4.72, HBA 15, HBD 10, PSA 307.85, QED 0.13
Compound (SMILES): Cl.O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCCCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: NWBAPVGZOYNQCZ-ZQNGGSPUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADL from delta opioid receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 532.68, ALogP 5.88, HBA 4, HBD 2, PSA 57.72, QED 0.29
Compound (SMILES): Cl.c1ccc2c(c1)CCC21CCN(CC2CCCCC2)CC1
InChIKey: URMPWQJMIKXFKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.46, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.c1ccc2c(c1)CCCC21CCN(CC2CCCCC2)CC1
InChIKey: ULYDEXBBOVOQAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 297.49, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCCCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: BHXXNJNGYHNEFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 285.48, ALogP 4.94, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1.Cl
InChIKey: KWJDQZGRQVXJCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.46, ALogP 4.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1.Cl
InChIKey: ZMRZZOFQAGWUFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 305.47, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCN1CCC2(CCCCc3ccccc32)CC1.Cl
InChIKey: WFYRNCCBBNKHAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.45, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCCCc4ccccc43)CC2)cc1
InChIKey: FMARQVDJUJYIJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 305.47, ALogP 4.95, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
InChIKey: JTLXCMOFVBXEKD-FOWTUZBSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
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 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 = 12589.25 nM (pChEMBL 4.900000095367432)
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 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 = 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): COc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OC
InChIKey: MNEBYNXWXUUFOA-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 356.38, ALogP 1.97, HBA 6, HBD 1, PSA 82.7, QED 0.7
Compound (SMILES): CC(NC(=O)c1ccc(Cl)cc1)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: VDEFVSPDRMOQOC-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 431.91, ALogP 4.16, HBA 7, HBD 1, PSA 102.95, QED 0.34
Compound (SMILES): CN1c2ccccc2Oc2c(c(=O)n(C)c(=O)n2C)C1c1cccc([N+](=O)[O-])c1
InChIKey: WNKLFGGVQNYKHG-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.39, ALogP 2.32, HBA 8, HBD 0, PSA 99.61, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1
InChIKey: FBYNFYLBUJKVHY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.55, ALogP 2.87, HBA 6, HBD 2, PSA 91.4, QED 0.7
Compound (SMILES): N#Cc1c(Cl)cccc1-n1ccnc1
InChIKey: YHOLVZHNEDDOJS-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.63, ALogP 2.4, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc(C(=O)N2CC(C)OC(C)C2)c(Cl)cc1Cl
InChIKey: MMMQAEUZHNVUFW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.36, ALogP 3.18, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1
InChIKey: QLWLIVYJIZZTTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.67, ALogP 4.79, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
InChIKey: UVWDJWHHYXEIOQ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 407.59, ALogP 4.41, HBA 8, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): Fc1cccc(NC(S)=NCCCN2CCOCC2)c1
InChIKey: TYVZZPGZFPNNQT-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 297.4, ALogP 2.25, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): CCN(C(=O)Cn1c(=O)oc2ccccc21)c1cccc(C(F)(F)F)c1
InChIKey: GVABIHQYNIHCKP-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.32, ALogP 3.67, HBA 4, HBD 0, PSA 55.45, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)nc2c1
InChIKey: OAKXTJNUYRDGDH-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.51, ALogP 2.03, HBA 8, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl
InChIKey: WUEOWHUDHODOPT-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 297.15, ALogP 3.54, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1
InChIKey: URYXDIPIAUBIBC-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.97, ALogP 2.7, HBA 6, HBD 1, PSA 84.25, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NCCC2=CCCCC2)C(C)C)cc1
InChIKey: MSDDZGUEXWKANF-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 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 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 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 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 = 12589.25 nM (pChEMBL 4.900000095367432)
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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 440.59, ALogP 1.52, HBA 5, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1
InChIKey: WHGBDAHDHNDIEO-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 289.72, ALogP 2.19, HBA 5, HBD 0, PSA 64.85, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)C1COc2ccccc2O1
InChIKey: NIIZZBGGPNIYNM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.29, ALogP 1.54, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccncc3)n2CC2CCCO2)cc1
InChIKey: VRZXJGJTTAAZRH-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.49, ALogP 4.12, HBA 6, HBD 0, PSA 52.83, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COc2ccc(F)cc2Cl)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ZWJGFHOKMUWIOU-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.88, ALogP 4.35, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC)C(C)C)c1
InChIKey: SHYXSILPGWMAGV-KRWDZBQOSA-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 470.55, ALogP 0.47, HBA 7, HBD 3, PSA 150.98, QED 0.42
Compound (SMILES): O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: DBRZLZGTFINYHF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.83, ALogP 4.24, HBA 5, HBD 2, PSA 68.18, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: RYQFULUTYVUREJ-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 322.43, ALogP 1.24, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1
InChIKey: KYRGRLBASAZZSZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 2.91, HBA 6, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(CC(=O)O)c1ccc(OC(C)C)cc1
InChIKey: VOEPGIKGVNVMFV-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.45, ALogP 4.38, HBA 5, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccc2OC)c1
InChIKey: SFOROUDOGODPBP-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 338.45, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCCCNC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: PSNDCKFGFBMPCZ-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 329.4, ALogP 1.69, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: PYUCKKYNWRPHDN-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.4, ALogP 4.1, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1O
InChIKey: AKBJMLWAUZEZSK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.28, ALogP 2.73, HBA 4, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: FHXAIQTWIMJIAL-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.34, ALogP 1.26, HBA 7, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): [O-][S+](Cc1ccccc1)CC(O)(c1ccccc1)c1ccccc1
InChIKey: YYBQGBXESZEJMS-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.46, ALogP 3.87, HBA 2, HBD 1, PSA 43.29, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: NFSAPDZIUOMVPD-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 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 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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 340.4, ALogP 3.65, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2nc3ccccc3[nH]2)c1
InChIKey: LISRJBMULPECJR-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 293.37, ALogP 3.75, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1
InChIKey: JJRPAPNYKNNKPN-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.36, ALogP 2.1, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: OCWHLSZDUOYRJJ-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 317.5, ALogP 3.64, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(NC(=O)C1(C)CC1(Br)Br)C(C)(C)C
InChIKey: PYXODTLHQDAWLD-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 341.09, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCCCCC1
InChIKey: XOEFGDZEPBXRLL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 4.01, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc3n2N=C(C)CS3)cc1
InChIKey: QTJPPKLDSAGDCP-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.32, ALogP 2.28, HBA 6, HBD 0, PSA 52.3, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: OTANRCXALRGZKZ-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 406.46, ALogP 1.98, HBA 6, HBD 1, PSA 94.17, QED 0.79
Compound (SMILES): CCCc1nnc(SCC(=O)N2CCCCC2C)n1CCCOC
InChIKey: QALQETXRGNVLAF-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.52, ALogP 2.76, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: DGKRHVWAFCMQPU-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 305.38, ALogP 1.06, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): Cc1cc(C)cc(N(C(=O)c2ccccn2)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: OGVNZOFNAYNXOJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.6, ALogP 5.6, HBA 4, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GUORXOHZPNDAMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 2.94, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O
InChIKey: RXHFEFJLGKPWGB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.48, ALogP 1.54, HBA 6, HBD 2, PSA 93.09, QED 0.39
Compound (SMILES): COC(=O)C(NC(=O)c1ccc(Cl)cc1)(Nc1nc(C)cs1)C(F)(F)F
InChIKey: LUJFWTUTMYVNJS-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.8, ALogP 3.38, HBA 6, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Cc1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1C
InChIKey: KWJNNLHJOXUAQM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.46, ALogP 3.19, HBA 6, HBD 2, PSA 101.66, QED 0.7
Compound (SMILES): C=CCn1cc(Cl)c(=O)n(CC=C)c1=O
InChIKey: FKWSXIMASHEPSN-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 226.66, ALogP 1.04, HBA 4, HBD 0, PSA 44, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: DSOBUBNQGZZXEE-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 397.43, ALogP 2.74, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CCc1ccc(OCC(=O)NCCN(C)C)c(Br)c1
InChIKey: MRYIJSHTWVQVCR-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 329.24, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: PKIJOMVFPQFHSP-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.47, ALogP 2.6, HBA 6, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): O=C(C[S+]([O-])c1cccc(Cl)c1)Nc1ccccc1Cl
InChIKey: ZPIYXMALYYITQH-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 328.22, ALogP 3.74, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)NCc1cccnc1
InChIKey: DNMQGCWATKNXSP-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.26, ALogP 3.94, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccc2c(c1)OCO2
InChIKey: NTYJRKAMJSERQF-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.47, ALogP 1.28, HBA 6, HBD 3, PSA 122.83, QED 0.61
Compound (SMILES): CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: SAGKLNSSYNPQDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.83, ALogP 2.47, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CC1=C(C(=O)N2CCCCCC2)C2(CCC(C)CC2)OC1=O
InChIKey: IJQDQFALBIQPLA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): O=C(O)[C@H]1O[C@H]1C(=O)O
InChIKey: DCEMCPAKSGRHCN-XIXRPRMCSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Competitive binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 5 mins in the presence of TUG-2465 by BRET assay
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 132.07, ALogP -1.08, HBA 3, HBD 2, PSA 87.13, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccccc2)cc1
InChIKey: UJTPMHSWKSWXKH-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 350.47, ALogP 1.78, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): CCOC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIKey: JMUDOPNJLMACFX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 3.73, HBA 3, HBD 1, PSA 55.4, QED 0.82