lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: BIRNJUNFRITRFT-PFSKNGSLSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Compound tested for the inhibition of Staphylococcus aureus Leucyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.58, ALogP 0.72, HBA 10, HBD 4, PSA 161.07, QED 0.4
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: KXZZWRQJKQVMKR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.56, ALogP 2.38, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIKey: IZVDXKIUMGJIMC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of chimeric PDGF receptor with CSF-1R cytoplasmic domain phosphorylation in CHO cells
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 495.58, ALogP 3.8, HBA 8, HBD 1, PSA 98.28, QED 0.45
Compound (SMILES): CC(C)NC(=O)C[C@H]1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc21
InChIKey: INGXCNVWWKKWOO-LJQANCHMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in human HeLa cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.01, ALogP 5.38, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: DNSUFPJFKSCBRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.5, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2o1
InChIKey: GWZLKJUHKRQBRB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1
InChIKey: BJILZOKLMRTDFN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90 under non-reducing conditions in absence of TECP
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]- 8-OH-DPAT from porcine 5-hydroxytryptamine 1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: DCYHRPUPJCRAGG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Ability to inhibit the binding of human IP receptor to Prostaglandin I2 receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.54, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3ccc1c1[nH]c3ccccc3c21
InChIKey: HVVKFYHINSILFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.35, ALogP 4.51, HBA 2, HBD 2, PSA 61.96, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
InChIKey: INDXRHKLECFZHX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q52WX2
Assay: Binding constant for SBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: LBKLPWXCROFAEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using poly(rA)300:oligo(dT)10 as substrate
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 H203A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q64326
Assay: In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 2 receptor (mMC2R)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DOQXGQVRPIRXJG-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic potency towards human melanocortin 4 receptor, determined by 50% maximum cAMP release
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.15, ALogP 2.8, HBA 6, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of BODIPY-AG binding to dog Grp94
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Intrinsic activity in mitogenesis assay using Dopamine receptor D3 expressing CHO cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: DCYHRPUPJCRAGG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Ability to inhibit the binding of human Thromboxane A2 receptor to TXA2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.54, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 32A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WU08
Assay: Binding constant for YANK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 Y255A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 3 receptor (hMC3R)
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 11282 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): Oc1nncc2ccccc12
InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 589000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 146.15, ALogP 1.34, HBA 3, HBD 1, PSA 46.01, QED 0.61
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for rat striatum Dopamine receptor D1 by [3H]-SCH- -2339 displacement.
Measurement: Ki = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at transmembrane domain 6 of human CXCR4 I259A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 4 receptor (mMC4R)
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: PNFMZAHWOASGJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.94, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding constant for CDK7 kinase domain
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 I259W mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QRJUFNKCBDLAKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3/ITD mutant expressed in hematopoietic cells or AML cell lines; range = 30-100 nM
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.69, ALogP 3.88, HBA 9, HBD 1, PSA 101.52, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PKHOEKKVDQTOOR-FQLXRVMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 5 receptor (hMC5R)
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Binding constant for FLT4 kinase domain
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for binding affinity against Melanocortin-4 receptor by displacing [125I]-NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 D262N mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
Assay: Binding constant for NEK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for Functional Activity at Melanocortin-4 receptor as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 H281A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Binding constant for PRKCI kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for Functional Activity at MC3R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 I284A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)[nH]1
InChIKey: YJDAOHJWLUNFLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.18, ALogP 0.94, HBA 3, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity for rat cortex Alpha-2 adrenergic receptor was determined using [3H]-RX 81002 binding
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Binding constant for NEK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Evaluated for Functional Activity at MC5R as effective concentration at 50% maximum CMP accumulation
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 T287A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding constant for CASK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for binding affinity against human melanocortin 1 (hMC1R) receptor by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)NC2=O
InChIKey: SSMIFVHARFVINF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2ccccc12
InChIKey: VJGUBCUGFXDMEX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  814 nM (pChEMBL 6.089000225067139)
Descriptors: MW 279.39, ALogP 3.75, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): Oc1cccc2c(O)nccc12
InChIKey: LFUJIPVWTMGYDG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 161.16, ALogP 1.65, HBA 3, HBD 2, PSA 53.35, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding constant for CDC2L5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for binding affinity against human Melanocortin-3 receptor (hMC3R) by displacing [125I]NDP-alpha-MSH radioligand expressed in CHO cells
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4