lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Mechanism based inhibition of human cytochrome P450 3A5
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  9194 nM (pChEMBL 5.035999774932861)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABA-A alpha5 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR expressed in HEK293 cells using biotinylated p70S6K substrate after 2 hrs by alphascreen competition assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity to rat GABRA2,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA2) old assay type
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MAP2K4 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 829.85 nM (pChEMBL 6.079999923706055)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-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 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 2B4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00178
Assay: Mechanism based inhibition of rabbit cytochrome P450 2B4
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 receptor receptors expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition PI3K-alpha-mediated PIP2 phosphorylation after 20 mins by alphascreen competition assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity to rat GABRA3,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA3) old assay type
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Mechanism based inhibition of rat cytochrome P450 2B1
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition PI3K-beta-mediated PIP2 phosphorylation after 20 mins by alphascreen competition assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using Whole cell patch-clamp (GABRA5) ( Meassured inhibition of GABA-induced current)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MEK7
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition PI3K-gamma-mediated PIP2 phosphorylation after 20 mins by alphascreen competition assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 9900.1 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Fc1ccc2c(c1)-c1ncnn1Cc1cncn1-2
InChIKey: VUYWTACIDAVGNA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 241.23, ALogP 1.63, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): CCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: GFTZCCLPKHGIAB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 313.29, ALogP 1.81, HBA 7, HBD 0, PSA 74.83, QED 0.53
Compound (SMILES): C#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: VQWUSUUKOYJUGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.3, ALogP 0.99, HBA 6, HBD 1, PSA 77.63, QED 0.56
Compound (SMILES): CCC(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: SUCNRFFYZAMZJS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 313.75, ALogP 2.74, HBA 6, HBD 0, PSA 65.6, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: NBFQPNLHASJVCL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 349.8, ALogP 1.94, HBA 7, HBD 0, PSA 82.67, QED 0.55
Compound (SMILES): CCC(F)(F)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: JFONUHWYOVYDJT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 319.29, ALogP 3.13, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCCc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: GIRDYWSMAJXGOP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 299.77, ALogP 3.1, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(C3CC3)ncn1-2
InChIKey: FPJZUCHOLOKXEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: FVIWEOUHYRAQKY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): N#Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: SVLJXHFTHQDAFA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.69, ALogP 2.02, HBA 6, HBD 0, PSA 72.32, QED 0.49
Compound (SMILES): Cc1cccc(-c2ncn3c2Cn2ncnc2-c2cc(Cl)ccc2-3)n1
InChIKey: USGILMBYCWJAQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.8, ALogP 3.52, HBA 6, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): Cc1nc(-c2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)no1
InChIKey: RCZMTZGAJGJJDL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 323.29, ALogP 1.99, HBA 8, HBD 0, PSA 87.45, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)-c1ncnn1Cc1c(-c3cccs3)ncn1-2
InChIKey: HLLKHMKQKCBMLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.26, ALogP 3.98, HBA 6, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1nccc1-c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: GPVVRPMOSQNFDF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.23, ALogP 2.66, HBA 7, HBD 0, PSA 66.35, QED 0.45
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIKey: KDUFISFQSHXSHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 237.27, ALogP 1.8, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: YSLDYJOGEQZLDN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: PVBWXOPKUUTANH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(I)ccc1-2
InChIKey: HFRRPIOHPBZYIO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 363.16, ALogP 2.41, HBA 5, HBD 0, PSA 48.53, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)-c1ncnn1Cc1c(C)ncn1-2
InChIKey: INPSWSQUPKQGLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 251.29, ALogP 2.11, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(C(F)F)ccc1-2
InChIKey: YDFQRORJGILBAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 287.27, ALogP 2.74, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(C(F)(F)F)ccc1-2
InChIKey: UXDCBZMQXHZPQE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.26, ALogP 2.82, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): COc1ccc2c(c1)-c1ncnn1Cc1c(C)ncn1-2
InChIKey: JTRKASCTFFUEOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.29, ALogP 1.81, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)F)ccc1-2
InChIKey: LFLICTDWQAOXRZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 303.27, ALogP 2.4, HBA 6, HBD 0, PSA 57.76, QED 0.57
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2
InChIKey: WCWBZWWIBIRQCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.26, ALogP 2.7, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cccc(F)c1-2
InChIKey: XPCQOECMDMFUBN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1c(F)cccc1-2
InChIKey: RKWZHLJYVXAQQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1c(Cl)cccc1-2
InChIKey: UMQUUXLLUHJNGK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIKey: NIPWDBCEPCGPGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 257.68, ALogP 2.15, HBA 5, HBD 0, PSA 48.53, QED 0.48