lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: LSWZHJUDTDSZPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.38, ALogP 5.37, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): CC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: WKTPEUFZYFCNLY-LMXCLXGDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Compound was tested for agonistic activity at Glutamate receptor 5 using HEK293 cells
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.19, ALogP 0.21, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): c1ccc2c(c1)CCCC2CCCN1CCN(C2=NCCCC2)CC1
InChIKey: TUSMXFKAPZNQSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.53, ALogP 4.09, HBA 3, HBD 0, PSA 18.84, QED 0.82
Compound (SMILES): Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1
InChIKey: YMQVTFAERCACRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: YGFCGWOZJQMOOG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21
InChIKey: XFWKEFHMUGMJLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: UOHLLQFAMONHJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]5-HT from rat hippocampal 5-hydroxytryptamine 1A receptor with 10e-6 M ketanserin
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 378.56, ALogP 4.71, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: SEYPHWUAVBLMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor AMPA 4 in HEK293 cells using [3H]AMPA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCNCC1
InChIKey: UKIXOQAGPABIPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.44, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIKey: BUOWEEIISDGZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.88, ALogP 4.6, HBA 4, HBD 0, PSA 23.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: ACSDLURGGYXLSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 3.96, HBA 5, HBD 0, PSA 33.01, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: WJOCTGQTKHSAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 293.37, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-LHHYNMKPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: JUSBDZIBILCYFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.46, ALogP 4.26, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): Oc1cc(Nc2ccc(Cl)c(Cl)c2)nc(O)n1
InChIKey: LIRVMDIXHXAYMS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 272.09, ALogP 2.94, HBA 5, HBD 3, PSA 78.27, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: YJJIOYPSLPQCAL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.45, ALogP 5.08, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: XHVDNUGMYNEUDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 382.42, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1cnc2c(c1)nc(N1CCNCC1)c1cccn12
InChIKey: BBZRRZHQHYRCIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.31, ALogP 1.29, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): c1cc2c(N3CCNCC3)nc3ccsc3n2c1
InChIKey: XYOILXJZQNPSEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 258.35, ALogP 1.96, HBA 5, HBD 1, PSA 32.57, QED 0.72
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QYWDOJXSLBBWLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): c1ccc(CN2CCN(c3ncccc3-n3cccc3)CC2)cc1
InChIKey: FMWXWOAWFBYPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: NSLCGVDBXCHQFK-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.58, ALogP 2.62, HBA 8, HBD 3, PSA 126.43, QED 0.36
Compound (SMILES): COc1c(C(=O)N[C@H]2CCN(C3CCCC3)C2)cc(Br)c2ccccc12
InChIKey: JBWREVQKLWMQCO-AWEZNQCLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WFPIAZLQTJBIFN-DVZOWYKESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 400.98, ALogP 4.24, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1ccc2nc(N3CCN(Cc4ccc(F)cc4)CC3)c3cccn3c2n1
InChIKey: ARCIIEQRTPPAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 3.35, HBA 6, HBD 0, PSA 45.9, QED 0.53
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: ZHKBEFRQNFTOHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 3.51, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: WPVBITLNIHHKGY-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 419.5, ALogP 2.19, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12
InChIKey: KRQFTVXGLAIKHZ-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: BEQRYKGDEGNALQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 1.04, HBA 3, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc(C(=O)O)cc2)c1OC
InChIKey: KZSFROFZPJXGFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 404.43, ALogP 2.35, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CN(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21
InChIKey: HICFFJZGXWEIHN-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.87, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCC2)cc(Br)c2ccccc12
InChIKey: AFSSAOBKLVREBP-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.35, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Cc1ccnc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SFNAMQNOKAGOEZ-WGHHUXKWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 646.81, ALogP 3.22, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): Cc1nsc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: XMZJHJWRJGSPBC-SBZNDKMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 652.84, ALogP 3.28, HBA 9, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: JRXNWTIRACLYGX-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 433.53, ALogP 2.6, HBA 6, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CN(C)C1CC(c2ccc(Br)cc2)c2ccccc21
InChIKey: FAVRAXVBHORDCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 316.24, ALogP 4.59, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZJFAPZUPMLSMHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1c(C(=O)NC2CCN(C3C4CCCC3CCC4)CC2)cc(Br)c2ccccc12
InChIKey: PDTZJFWZZFJDIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: KJGJYHSHMUFLOA-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.41, ALogP 0.73, HBA 6, HBD 4, PSA 118.97, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(C)n1
InChIKey: SZWRRABFHREDHM-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.49, ALogP 1.59, HBA 7, HBD 3, PSA 120.86, QED 0.5
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O
InChIKey: KQVRGIRNMDCIEB-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3cccc([N+](=O)[O-])c3)ccc2S1(=O)=O
InChIKey: HEHZCMROVKSJTK-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 422.42, ALogP 1.7, HBA 8, HBD 3, PSA 151.11, QED 0.37
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCCC2)cc(Br)c2ccccc12
InChIKey: BOSOVNGIOQDIAC-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 459.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): O=C(O)/C=C/c1ccccc1O
InChIKey: PMOWTIHVNWZYFI-AATRIKPKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Cc1cccnc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: PHDPGJPLZABKFA-ZSTMXQQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 632.78, ALogP 2.91, HBA 8, HBD 4, PSA 141.09, QED 0.27
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 cell line after 24 hrs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1(=O)=O
InChIKey: YNTPPOZAYYWSFD-SSDOTTSWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 301.32, ALogP -0.3, HBA 6, HBD 4, PSA 118.97, QED 0.44
Compound (SMILES): OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-DVZOWYKESA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells cotransfected with EYFP at -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2C3CCCC2CCC3)cc(Br)c2ccccc12
InChIKey: OXPSOFUXALIQFQ-MCLLYFMISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 485.47, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CN(C)C1CC(c2ccc(F)c(F)c2)c2ccccc21
InChIKey: AQPODZLKHFVDGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1
InChIKey: YHQKAILNGYAYKF-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.56, ALogP 2.23, HBA 8, HBD 3, PSA 126.43, QED 0.39
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2ccccc2S1(=O)=O
InChIKey: ZPDVGCNXBJNBDB-MRVPVSSYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.32, ALogP 0, HBA 5, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1ccc2c(c1)NCCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: WBMFTZHBDMFDSO-MRVPVSSYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.35, ALogP 0.01, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(F)cc21
InChIKey: JOESEFFNJUCYQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NCN([C@H](C)C(=O)NO)S2(=O)=O
InChIKey: FWIXCOHQTREFPI-SSDOTTSWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 301.32, ALogP -0.04, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SPZGXONNVLTQDE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Ability to inhibit expression of Vascular cell adhesion molecule 1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.64, ALogP 0.9, HBA 4, HBD 1, PSA 103.3, QED 0.61
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12
InChIKey: MXQUEDUMKWBYHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human corpus cavernosum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.37, ALogP 2.67, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): COc1ccc2c(c1)NCCN(CC(=O)NO)S2(=O)=O
InChIKey: KDIMQQWECGDHDT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 301.32, ALogP -0.38, HBA 6, HBD 3, PSA 107.97, QED 0.52
Compound (SMILES): CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: VAKQWULGGDTKGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.52, ALogP 4.96, HBA 4, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1
InChIKey: MNLTXGNMKKIXGG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 429.61, ALogP 6.59, HBA 2, HBD 3, PSA 53.16, QED 0.36
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: GXLMDLJKUOQUDD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
Assay: Inhibition of HDJ2
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CC(Oc1nn2c(-c3ccccc3)nnc2c2ccccc12)c1ccccn1
InChIKey: IUQSZUWRMNDZII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1
InChIKey: WJPORLWHPJGLSC-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.61, ALogP 3.01, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCC3)CC2)cc(Br)c2ccccc12
InChIKey: IBSUSMRNKCYPFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.37, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CHMFFBQMSYJXTP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: IBPJOIOGTFGBRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21
InChIKey: ZEXDXAZYHUYJAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O
InChIKey: AWUFNEOCKCVYDD-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.42, ALogP 2.68, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: AVYWYSFUVCHTCM-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.5, ALogP 1.87, HBA 6, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): COc1c(C(=O)NC2CC3CCCC(C2)N3C2CCCCC2)cc(Br)c2ccccc12
InChIKey: OBVLIYLZARBQBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.47, ALogP 6.06, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-NDKMIFBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: KFIXLPNCOAUSPO-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 391.45, ALogP 1.58, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3)ccc2S1(=O)=O
InChIKey: BNTJDVFEUJBXMT-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 361.42, ALogP 1.66, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: MAPLEBZZVBOXKC-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.6, ALogP 2.65, HBA 8, HBD 4, PSA 129.23, QED 0.31
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccccc3)ccc2S1(=O)=O
InChIKey: DXGJDBTUJCUBRD-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.42, ALogP 1.79, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(F)c2)nc2ncnc1-2
InChIKey: BUWKCTNPZMZBFW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.21, ALogP 2.03, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): COc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: SUQIESLQCIUEKX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COc1c(C(=O)NC2CCN(C3CCCCC3)CC2)cc(Br)c2ccccc12
InChIKey: YPWMABJCFITXHU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIKey: ZZFYPMWQKLOJIR-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 453.52, ALogP 3.46, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc1
InChIKey: PFUFYTLQYUUPMX-GFCCVEGCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 407.45, ALogP 1.8, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O
InChIKey: MGPQYGIRNDXSAA-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 445.42, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: KZZUIFPIPUBRFP-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.56, ALogP 2.37, HBA 8, HBD 3, PSA 126.43, QED 0.37
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cccc(COc2nn3c(C4CC4)nnc3c3ccccc23)n1
InChIKey: OBPPXGLDCMXNDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 0, PSA 65.2, QED 0.57