lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: PMRJMYCLQDPGBL-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.6, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(F)(F)CC2)cc1
InChIKey: FYNKTKAUIWKPFC-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIKey: ZPGZREGNFRDDSM-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 403.52, ALogP 2.51, HBA 6, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: OOGWCCRYNCAIBK-QGZVFWFLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O55193
Assay: Antagonist activity at rat CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.36, ALogP 2.35, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.29, ALogP 1.29, HBA 4, HBD 2, PSA 95.93, QED 0.88
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of Tel-fused LYN in mouse BA/F3 cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of Tel-fused LYN in mouse BA/F3 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of Tel-fused LYN in mouse BA/F3 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of Tel-fused LYN in mouse BA/F3 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Mus musculus
UniProt: P35546
Assay: Inhibition of Tel-fused RET in mouse BA/F3 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 histamine receptor by liquid scintillation assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 histamine receptor by liquid scintillation assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]amylin from human AMY3 receptor expressed in COS7 cells after 3 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: WZEGCAWKLRVSGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.34, ALogP 3.97, HBA 4, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-KBGJBQQCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human Erg expressed in HEK293 cells after 75 mins
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of recombinant RPS6K1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: OOGWCCRYNCAIBK-QGZVFWFLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5 by FLIPR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.36, ALogP 2.35, HBA 4, HBD 2, PSA 67.92, QED 0.78
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of Tel-fused MET in mouse BA/F3 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of Tel-fused MET in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of Tel-fused MET in mouse BA/F3 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of Tel-fused MET in mouse BA/F3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of Tel-fused PDGFRbeta in mouse BA/F3 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: SCUPEGWTGGLXHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.55
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET by liquid scintillation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET by liquid scintillation assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Adrenomedullin receptor AM1; CALCRL/RAMP2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]adrenomedullin from human AM1 receptor expressed in HEK293 cells
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKBKB (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of Tel-fused KIT in mouse BA/F3 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of Tel-fused KIT in mouse BA/F3 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of Tel-fused KIT in mouse BA/F3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of Tel-fused KIT in mouse BA/F3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of Tel-fused LYN in mouse BA/F3 cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-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 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: KLXKCCCIYMYATJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.94, ALogP 4.7, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: CZOXEMUHIJZXSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.98, ALogP 5.26, HBA 4, HBD 1, PSA 36.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]adrenomedullin from human AM2 receptor expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: P16056
Assay: Inhibition of Tel-fused MET in mouse BA/F3 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated for 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]calcitonin from human CT receptor expressed in HEK293 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccccn2)CSC/C1=C\c1ccccn1
InChIKey: SZUIRPWFHMMLIA-UTLPMFLDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 294.38, ALogP 3.26, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of Tel-fused FLT3 in mouse BA/F3 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Mus musculus
UniProt: P05532
Assay: Inhibition of Tel-fused KIT in mouse BA/F3 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  74020 nM (pChEMBL 4.13100004196167)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of Iks ion channel by voltage clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
InChIKey: NGEBYTLALFOQKI-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.45, ALogP 5.09, HBA 6, HBD 3, PSA 117.35, QED 0.45
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Inhibition of Tel-fused FLT1 in mouse BA/F3 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of Tel-fused IGF1R in mouse BA/F3 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WTU6
Assay: Inhibition of Tel-fused JNK2 in mouse BA/F3 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC
InChIKey: DJKQOEXUDHHMJK-LICLKQGHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 ion channel by voltage clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: HAFMFNSFPWDDBC-VYYCAZPPSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 568.56, ALogP 7.02, HBA 5, HBD 4, PSA 103.84, QED 0.17
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: JECVRFZSSMBKTJ-VEILYXNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 586.62, ALogP 6.27, HBA 5, HBD 4, PSA 92.5, QED 0.2
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Mus musculus
UniProt: P14234
Assay: Inhibition of Tel-fused FGR in mouse BA/F3 cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 630.63, ALogP 5.97, HBA 6, HBD 5, PSA 129.8, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JCRUDKWPDBIGME-UCQKPKSFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of Tel-fused FMS in mouse BA/F3 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.48, ALogP 6.91, HBA 3, HBD 5, PSA 98.05, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: YYDUWLSETXNJJT-MTJSOVHGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of Tel-fused INSR in mouse BA/F3 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.5, ALogP 7.36, HBA 3, HBD 5, PSA 98.05, QED 0.14
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of CaV1.2 ion channel by voltage clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
InChIKey: HMMBZLXOFKQWRQ-UCQKPKSFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of Tel-fused FLT3 in mouse BA/F3 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 488.47, ALogP 6.52, HBA 3, HBD 4, PSA 86.02, QED 0.24