lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: MLXZSGRSLJXYNT-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 240.35, ALogP 2.63, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: DSRZHYGLARQICV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CCOP(=O)(CNCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: SDFJPCASBWGULI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 473.54, ALogP 5.56, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): COc1cc(Br)cc2cc(C)c(=O)oc12
InChIKey: PLJYWBJREDUJSE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.09, ALogP 2.87, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: UAUSBXOENIHVFX-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 282.43, ALogP 3.8, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): c1ccc2cc(CN(C3CCC3)C3CCNCC3)ccc2c1
InChIKey: WDAYPJKNBZKLPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(OCC3CCNC3)ccc2c1
InChIKey: FXQBHPKGRGPIKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.31, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): c1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: MUOXAGUZMVATIC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of radiolabeled noradrenaline reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.33, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): N#Cc1ccc2cc(OCC3CCNCC3)ccc2c1
InChIKey: SHJHTXWKDLOBQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: DYMOFCTVBPZWIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5)CC3)cccc2n1
InChIKey: XQAYTEUNMDESNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)OCC(=O)N5C)CC3)cccc2n1
InChIKey: FVOMJILQPSVRHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc21
InChIKey: XWFYCUBZTUUOJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8OH-DPAT from human recombinant 5HT1A receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1
InChIKey: ZINGRQZUIVEPKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): COCC(Oc1ccc2ccccc2c1)C1CCNCC1
InChIKey: IMESNXOOQNBNMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccc2cc(CCN3CCNCC3)ccc2c1
InChIKey: AVSJNVNTDDYDEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 258.34, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1c(CCN2CCNCC2)ccc2cc(F)ccc12
InChIKey: KATOUFNMRLTTPE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of radiolabeled dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 272.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at human dopamine transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C(C)C)CC3)cccc2n1
InChIKey: HSIWZMIMFPOTCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C4CC4)CC3)cccc2n1
InChIKey: KXHGSYJSIPFIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 442.56, ALogP 3.8, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC4CC4)CC3)cccc2n1
InChIKey: VCTIQXJXIBDCGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIKey: BILQJDKHRSUCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.53, ALogP 3.9, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): c1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: PXZHEDUHEUOZKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.51, ALogP 4.84, HBA 5, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1C
InChIKey: VUJINTDHHNCFJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: QZULXQOZSVRSHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.34, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SDGRGFPPQKHYGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.44, ALogP 1.74, HBA 6, HBD 3, PSA 165.26, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: VOIBPIUMDBLMON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 437.88, ALogP 2.63, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): NCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: YFDNOSFIXVRVDM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.35, ALogP 4.48, HBA 4, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: SQAJJIRLNALPSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 434.52, ALogP 3.4, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: INSXYAKGDZOZMK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: AYSCLZFZCXBWQO-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 293.32, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SOEJGQNHUGVVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: HEBSTGMBBFDTPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.91, ALogP 3.01, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BKTJWPUTHXVNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.92, ALogP 2.88, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: DQBPLAVHDBWTPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.37, ALogP 2.99, HBA 4, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: LXAUCMFDVSJMGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: GIQHYUIXZZZJQF-HXUWFJFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: DFRRWIGBGSRDTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: QEDKPWFZXOCKMT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5HT1D assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.57, ALogP 4.18, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: NQQBNZBOOHHVQP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.31, ALogP 1.64, HBA 9, HBD 1, PSA 107.83, QED 0.66
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: YWGLKPMNDYPLCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RDHOEFVZKJXQAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.91, ALogP 3.02, HBA 4, HBD 3, PSA 122.12, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: RAIITPDNSBACNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 492.4, ALogP 3.37, HBA 4, HBD 3, PSA 122.12, QED 0.49
Compound (SMILES): NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: ACMJXMGGOZMZJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-ZQGJOIPISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UYGNDEAYDITYQP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.83, ALogP 3.52, HBA 4, HBD 4, PSA 120.96, QED 0.39
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIKey: HORVIDXMQQVQAS-RUDMXATFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.35, ALogP 3.19, HBA 5, HBD 1, PSA 70.78, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2oc(C)cc(=S)c2O)cc1
InChIKey: ABYNUYKRSMWNED-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 305.36, ALogP 2.96, HBA 5, HBD 2, PSA 71.7, QED 0.85
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 C163S mutant by isothermal calorimetry
Measurement: Kd = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WTEMMOWSBJSVCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.5, ALogP 2.52, HBA 6, HBD 3, PSA 165.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: KBNLUWZXFHNUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 3387 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.93, ALogP 3.4, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: RMXYGIHJODGJHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 469.97, ALogP 2.29, HBA 5, HBD 3, PSA 139.19, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRYHQJAOERFYMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 514.42, ALogP 2.4, HBA 5, HBD 3, PSA 139.19, QED 0.46
Compound (SMILES): NC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-CQSZACIVSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: GHUNSPMEIRXTBW-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.43, ALogP 5.08, HBA 4, HBD 3, PSA 83.8, QED 0.48
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCC
InChIKey: XGPRSRGBAHBMAF-QYSBVNMQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 W586A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 560.73, ALogP 4.19, HBA 8, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C
InChIKey: CRKYLQFXMOPIAZ-WPWJYHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 Y556A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 656.94, ALogP 7.58, HBA 7, HBD 2, PSA 110.13, QED 0.11
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C.Cl
InChIKey: ZWDLBNCJWNENFF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1879.32 nM (pChEMBL 5.730000019073486)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic Alpha-1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HNQXYQNMPSACKT-UHFFFAOYSA-N
Target: Venus kinase receptor 2 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: D5JEH1
Assay: Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 kinase domain expressed in baculovirus infected Sf9 insect cells in presence of ATPgammaS by SPR analysis
Measurement: Kd = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.39, ALogP 1.47, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.Cl
InChIKey: PBPYFBFMRYRLSM-JCOPYZAKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 536.69, ALogP 4.62, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: VATXXVNKLANBME-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 512.7, ALogP 4.41, HBA 6, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: ZUIRACGVBZOKRD-LPCSYZHESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.68, ALogP 4.02, HBA 7, HBD 3, PSA 117.62, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NFCFDWBMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-OXAAUTCPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: VCMSNKIQHBVCSW-VSEBXTFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: VCMSNKIQHBVCSW-BHGRFLGOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)C(=O)O
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2-Mn(II) using 100% H2O MQC spectrometer operated at 23 MHz at 313K temperature
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 146.1, ALogP -0.5, HBA 3, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: LCAAUXMMXJQKOH-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: ICEOZRUPAFOPHY-ROPHLPQBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.65, ALogP 3.73, HBA 6, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: UURQIYHVTCAMOZ-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 494.66, ALogP 4.11, HBA 5, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): O=C(CCc1[nH]nc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: ITJKTHPPSWVYSJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 377.4, ALogP 3.15, HBA 4, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: FNRCWALNVIZCTJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.3, ALogP 1.52, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RULRLUFVKXIRNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.44, ALogP 2.07, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=C(CCc1[nH]nc2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: FFGZNYHUJUEVKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.38, ALogP 3.69, HBA 4, HBD 4, PSA 115.31, QED 0.42
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: NOLQWSSNTZARDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.38, ALogP 3.42, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=C(CCc1cnn2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: PCUNTWOSLIUDRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 377.4, ALogP 2.95, HBA 5, HBD 3, PSA 104.45, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1
InChIKey: KHDLZWDZNAKTKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.47, ALogP 4.51, HBA 6, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1
InChIKey: FUIHJVJXGTVUJU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.57, ALogP 4.74, HBA 7, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Activation of human dopamine D2 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
InChIKey: XKTRZPQOQOCNJU-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.36, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1b receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CSCC2
InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal His-tagged human PARP15 catalytic domain (481 to 678 residues) expressed in Escherichia coli BL21 (DE3) cells up to 100 uM in presence of NAD+ incubated for 2 hrs by M-ELISA plate method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.25, ALogP 0.87, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KLPFPTSVYVEKOL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ECK
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 617.77, ALogP 6.06, HBA 7, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 7323 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: ANTUVUVMQSIJBS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.55, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIKey: BRVRJAZHVITNIF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.56, ALogP 3.16, HBA 8, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1
InChIKey: SUIPNNKRHBDYHW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.62, ALogP 3.89, HBA 8, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1
InChIKey: FKJNWJPAAVSRNX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 2.15, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: UVZITGSILYMIFF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 232.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): O=C(CCc1noc2c1Cc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: FJMNOEYZTHLZFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.36, ALogP 3.22, HBA 5, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1
InChIKey: AYNBVKYDBZJRNM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 478.63, ALogP 4.04, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
InChIKey: XAQZJRAEQPCWMI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.67, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.41
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1b receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1b receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCCC1
InChIKey: CEEDKNHIBNHBQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.42, ALogP 3.11, HBA 5, HBD 3, PSA 112.66, QED 0.73