lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: SAYIDHXRRQULEO-QOTJYFATSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 894.54, ALogP 6.48, HBA 13, HBD 1, PSA 162.84, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: XDIZKFSMPUGKFY-GRGHQODPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 894.54, ALogP 6.13, HBA 13, HBD 1, PSA 162.84, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTVMFQNCOSGPQH-FDVVEZPQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C
InChIKey: XPNNHFRRFNZYAS-VOJQBVHPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 938.53, ALogP 6.78, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1
InChIKey: XHBOWUOETHUEOP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 3536 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: KEQNBNIXVZSUDE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 1.34, HBA 5, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: IIRJWNCOXHFIBK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 46120 nM (pChEMBL 4.340000152587891)
Descriptors: MW 402.54, ALogP 1.72, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): CCOC(=O)C1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: VRPBNMBLMZTHCA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 26310 nM (pChEMBL 4.579999923706055)
Descriptors: MW 460.58, ALogP 1.27, HBA 7, HBD 1, PSA 91.42, QED 0.53
Compound (SMILES): CCN1CCN(C(CN2CCN(CC(C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: RYDUDODXFYAIDL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 466.65, ALogP 3.64, HBA 5, HBD 0, PSA 30.03, QED 0.53
Compound (SMILES): O=C(CCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: AGKVFFJHDCPNSM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 257.34, ALogP 2.09, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 412.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)CC1)C(=O)c1ccccc1
InChIKey: BBLLVWVCYKBQBL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.69, ALogP 4.83, HBA 5, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChIKey: VXTKXGKPBOLHRY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of human SUR1/Kir6.2 expressed in CHO cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.99, ALogP 2.11, HBA 6, HBD 3, PSA 105.76, QED 0.51
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Activity at histamine H3 receptor in guinea pig ileum
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): Cc1ncc(CCN)[nH]1
InChIKey: XDKYTXBAVJELDQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): CN1CCN(C(CN2CCN(CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XJGAPXSPECFBHF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.59, ALogP 3, HBA 5, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CN1CCN(C(CN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: GBSPIAIWKOVXMQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 3829 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.61, ALogP 3.36, HBA 4, HBD 0, PSA 12.96, QED 0.64
Compound (SMILES): c1csc(-c2cn3c(n2)SCC3)c1
InChIKey: SSOPPFVENQERAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 208.31, ALogP 2.72, HBA 4, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CWBUUUHKRWGIGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: IC50 value against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(CN1CCN(CC(c2ccc(Cl)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: WIPWYSHKEIYBJW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.52, ALogP 4.42, HBA 5, HBD 0, PSA 30.03, QED 0.5
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: RSSDZUNGAWCFPT-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.47, ALogP 5.02, HBA 3, HBD 0, PSA 38.83, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O
InChIKey: ZCHIJNKLPIPVGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CC(CN1CCN(CC(c2ccccc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: NRCDDSSITXKKIP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.63, ALogP 3.11, HBA 5, HBD 0, PSA 30.03, QED 0.6
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin)
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: KNHNIKFGCWUBOJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.62, ALogP 3.25, HBA 5, HBD 0, PSA 30.03, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)O)CO1
InChIKey: FGIJQXGDQVNWKH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.83, QED 0.36
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1
InChIKey: OVTUWSVWDTXFTD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 520.74, ALogP 4.95, HBA 5, HBD 0, PSA 30.03, QED 0.44
Compound (SMILES): CNC(C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(CN1CCN(CC(c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: YHDSDSYGZUMRGB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.07, ALogP 3.77, HBA 5, HBD 0, PSA 30.03, QED 0.55
Compound (SMILES): COc1ccc(C(=O)C(C)CN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1
InChIKey: CKEIRBOFTQTRAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.64, ALogP 3.26, HBA 6, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): O=C(O)Cc1cccc2ccccc12
InChIKey: PRPINYUDVPFIRX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 186.21, ALogP 2.47, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1
InChIKey: UDFPKNSWSYBIHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIKey: NJTQENWDJVHUOX-GXDHUFHOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.46, ALogP 4.16, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]iodoaminopotentidine from human histamine H2 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): CN1CCN(C(CN2CCN(CC3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: RKRDSFKNCKUCBZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 3226 nM (pChEMBL 5.489999771118164)
Descriptors: MW 481.08, ALogP 3.69, HBA 5, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 220.18, ALogP 1.13, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CC(Cc1ccccc1)NCCCCc1ccccc1
InChIKey: LFAVXHNZCYGUPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PGKSTNVRTSJCJO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.62, ALogP 3.16, HBA 7, HBD 0, PSA 73.17, QED 0.3
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: IUKVLQBINGIVDU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.62, ALogP 4.27, HBA 5, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIKey: OLXZPDWKRNYJJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: LGQCVMYAEFTEFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: VMZWFUNEODYUEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 340.83, ALogP 5.14, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIKey: ZEKAXIFHLIITGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.21, ALogP 1.43, HBA 4, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccn2)CC1)CCC3
InChIKey: FVUIPWOKUJXHAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using [3H]5-CT as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.53, ALogP 3.6, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: NSFJLLMUNOWCNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using [3H]5-CT as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.55, ALogP 4.08, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1O2
InChIKey: TZMSYXZUNZXBOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 183.21, ALogP 3.54, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: MUBNQYJQCBLICS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: UZPSLFYNTAUAHT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 521.51, ALogP 4.56, HBA 5, HBD 0, PSA 30.03, QED 0.48
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: ZRDZWAODNISQMA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of alpha [125I]NDP-MSH to the human Melanocortin 4 receptor
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 487.06, ALogP 3.9, HBA 5, HBD 0, PSA 30.03, QED 0.53
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: OSNLZQMWBCDMGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using [3H]5-CT as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 389.54, ALogP 4.21, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3
InChIKey: JDEHFOZPDOJQHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.56, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: ZKCBADGEPVBDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using [3H]5-CT as radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.52, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): CCCCc1nc(C(N)=O)c(C(N)=O)n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1
InChIKey: JNTFMOXDOZPNHL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Activity against low affinity Angiotensin II receptor, type 2 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 433.48, ALogP 1.44, HBA 8, HBD 3, PSA 163.39, QED 0.36
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: QPOLRENOYJQNEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of K+ channel activity in CHO cells expressing HERG Kv11.1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.51, ALogP 3.97, HBA 3, HBD 1, PSA 40.51, QED 0.7
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-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 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki > 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1
InChIKey: XLXMXFXXYBNHJV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CC1CCCN(CCC(C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: VXWPNYXJBHALNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.59, ALogP 3.96, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1
InChIKey: YCXCLZSLZGBCTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 328.82, ALogP 4.89, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): C[C@H]1CCCN(CC[C@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(C2CCCCC2)CC1)CCC3
InChIKey: WSHBWAIJJCWATC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor in HEK 293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 395.59, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: VPELVPDSELHKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.38, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC1CCC(NC(=O)N(CCCl)N=O)CC1
InChIKey: FVLVBPDQNARYJU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 4809 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.73, ALogP 2.5, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-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 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CN1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: NYKWIZDBKIIJPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 2.83, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): CC1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: DOGKOAYINOKDKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 358.51, ALogP 3.86, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCCCC1
InChIKey: NHEYYRVPHAQJEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: PFTTWXTWFHVTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 372.53, ALogP 4.25, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: KQPZDMZTTZGFPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against 5-hydroxytryptamine 7 receptor using [3H]-5-CT in rat hypothalamus membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.62, ALogP 4.35, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: UPZHUDFDXXFEKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.54, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
InChIKey: LZEZRIRPOALVCB-PNXDLZEOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 606.89, ALogP 7.56, HBA 6, HBD 1, PSA 88.82, QED 0.11
Compound (SMILES): C[C@H](NC(c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: XXZGNAZRWCBSBK-WFVOFKTRSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2B expressed in Xenopus oocytes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.22, ALogP 3.33, HBA 6, HBD 5, PSA 135.8, QED 0.37
Compound (SMILES): O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: PFOLMILRZUSKJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 438.93, ALogP 4.54, HBA 3, HBD 1, PSA 40.51, QED 0.64
Compound (SMILES): CC1CCN(CCCCN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: BYFWIELZDBIPDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCN1CCCCC1
InChIKey: JTPWZWPJZQRZIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus membranes using [3H]5-CT as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 4.07, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: YVWGGGGMRDLOGA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.53, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: VKRAXSZEDRWLAG-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Non-selective inhibitory activity was determined against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.34, ALogP 3.67, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: IJCDSMQCLUYGEM-SLLDEWIRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 616.91, ALogP 8.49, HBA 5, HBD 1, PSA 88.82, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: FXYIAYZLDPKRGT-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[Cl-]
InChIKey: UTIAGVSCQXQHEQ-VMXYRSAXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SBHRHKVHBGHDKA-PNXDLZEOSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 547.8, ALogP 7.13, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: FXYIAYZLDPKRGT-ZNBLAKOKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 618.88, ALogP 7.62, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccc(OC)cc2)S1.[Cl-]
InChIKey: YHINHPBQWDHKIL-ZHARXUKSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibitory activity against PAF-induced aggregation of rabbit platelets
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 727.04, ALogP 9.64, HBA 7, HBD 1, PSA 98.05, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-IWIISZHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards mu-opioid receptor in rat forebrain membrane using [3H]DAMGO
Measurement: Ki = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 1603
Compound (SMILES): CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: AEZZPAQOEUQNBB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4AL (PDE4AL) in baculovirus expression system
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 2.57, HBA 4, HBD 1, PSA 62.77, QED 0.89
Compound (SMILES): O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.22, ALogP 3.38, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Dissociation constant against histamine H1 receptor
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: KTIFKIQIKSWUCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.43, ALogP 5.29, HBA 4, HBD 1, PSA 50.44, QED 0.7