lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: FYDXJUSDGLWNFV-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 314.35, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1
InChIKey: NFXSKGKGQACNCS-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.45, ALogP 2.76, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JNLWAWMHYQYRKA-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.45, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTVKAFWSBOMWKU-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.4, ALogP 3.28, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: OLINBEUJWKQKCV-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=S(=O)(N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1)C(F)(F)F
InChIKey: VXAFVYYBYDYSHN-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.42, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: ZXJNEUYTPXBETE-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.35, ALogP 1.83, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O
InChIKey: BUJVJHVEEOZSIE-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.45, ALogP 1.53, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JBTZQUNHYUVAIK-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.45, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: WSUKOKAEFHVCAH-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.5, ALogP 2.32, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey ACAT2 expressed in CHO cells assessed as reduction in [14C]CE formation using [1-14C]oleoyl-CoA measured after 6 hrs by TLC method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-KEWAZOGQSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1
InChIKey: KWEYIUZSYFJVLA-NTBYDNMOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 563.74, ALogP 4.48, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1O
InChIKey: PNRNTTFWUOSIFJ-YDZHTSKRSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cytotoxicity in mouse RAW264.7 cells assessed as LDH release after 4 hrs
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 5.15, HBA 3, HBD 2, PSA 69.89, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: ASDYJRQOOWNXSU-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cytotoxicity in mouse RAW264.7 cells assessed as LDH release after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.34, ALogP 3.85, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1cccc([C@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]23)c1
InChIKey: JRAQFPDPZOUMRM-JTDSTZFVSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cytotoxicity in mouse RAW264.7 cells assessed as LDH release after 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
InChIKey: IGBVONNIYTWQQL-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 301.4, ALogP 3.44, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cccc(C(=O)O)c3c2)cc1
InChIKey: KVNUJCGFGCPUOA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to human N-His6-tagged B-Raf expressed in Sf9 cells
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): c1ccc(-c2ccccc2CN[C@H]2CCNC2)cc1
InChIKey: DGKNIGATLZIOSX-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 252.36, ALogP 2.81, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): O=CN(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HYXUARRYTJMRKQ-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.37, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: UVCDBPBNDXOVKD-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 294.4, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DNSFFPXOVPKGCT-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.43, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: NLRQPOSSIBJNGG-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.45, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XROTXTXRLBZJNT-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.41, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: FFJNDOUWRPDJJX-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.32, ALogP 3.03, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)N(Cc1ccccc1SC)[C@H]1CCNC1
InChIKey: OXYQNDFARIFPMG-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 294.42, ALogP 2.73, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOC(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: UYSHSCPIMATHOZ-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 340.42, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: CPFZMZOYHKWMOT-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells by SPA
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 3.2, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIKey: HXAHMXYAYHWWRI-ZCTWNQIISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by cell based assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 485.94, ALogP 2.43, HBA 4, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: SAMBWAJRKKEEOR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: PEPMTRGKCCXQQJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.54, ALogP 3.39, HBA 7, HBD 0, PSA 45.15, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIKey: JJPQJBHHIMNRNW-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.52, ALogP 4.19, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: FMTBFJSXJKNLPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.43, ALogP 3.25, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): NCCc1ccc(Cl)cc1
InChIKey: SRXFXCKTIGELTI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCCc1ccc(Br)cc1
InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1
InChIKey: RJOOIZGQOJJWMS-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.26, ALogP 2.41, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SULGHFJHAIXEEH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C
InChIKey: BTJJARTUWGTJNI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 327.46, ALogP 4.01, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KQMOUNWEALFKPK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 299.4, ALogP 3.4, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
InChIKey: MZSSVCUBSWSWFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.43, ALogP 3.41, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1
InChIKey: BTBQTWVIVOSWJB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC
InChIKey: NTWVZPXDZCQJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: FKENHYZIIRWWCW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cccc5ccccc45)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HIFBAPZXNDTHBJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: JFAUXWSKAIYVEJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.58, ALogP 4.7, HBA 6, HBD 1, PSA 79.28, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: BRLLCVKXFXTCBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.41, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: LOMWKXCERLJDPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.44, ALogP 4.15, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: QVDJJIYTYHCRQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.45, ALogP 4.15, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: GAOYNJWKQDRPHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.46, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: JJJLZXCDKRVODP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1
InChIKey: ISSGVAQXZMSDSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.61, ALogP 5, HBA 6, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIKey: HZFUSQCPFRLRSJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.54, ALogP 4.53, HBA 6, HBD 0, PSA 41.74, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIKey: UAQAANDOLMXUHK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.6, ALogP 5.31, HBA 6, HBD 0, PSA 41.74, QED 0.32
Compound (SMILES): CCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: UOYNTVLLDJWUQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.49, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: NDUMFVSNOPWSFO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.52, ALogP 4.2, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(C)c1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: ICABZMOPXMZCLZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 391.52, ALogP 4.37, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: QKYNIAXWTMUDKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.53, ALogP 4.92, HBA 5, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: OFUFETJGPBSGND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): NCCc1c(F)cccc1Cl
InChIKey: NNEMMAAHBKHXLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase RT52A mutant using ABTS as substrate preincubated with compound for 1 hr followed by template-primer addition for 1 hr and measured 20 mins after substrate addition by absorbance based Roche colorimetric assay
Measurement: IC50 = 2100000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 173.62, ALogP 1.98, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: MKRNFARKVGJOOC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: FVTLWDMKFHXFCR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: ZANQFNCQCCPBKV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RCGCARGWWMPPSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: CCFUQIBZCDKHQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: QGDBECUVNIAEOU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XWMDWGDDWKLDEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DADNBOCEQTUVCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.49, ALogP 4.79, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: NSONTKBKWPZYLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.5, ALogP 4.93, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XIAABVHKKJDJDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.53, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: OGGZLKWOOGIVMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.48, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O=C(CCCN1CC2CCC(C1)N2c1ccccc1)c1ccc(F)cc1
InChIKey: OWMYGKYXZFSRMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 352.45, ALogP 4.14, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C(CCCN1CC2CC1CN2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: ILSADQLMJBGMFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.87, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human cloned histamine H1 receptor
Measurement: Ki = 157.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: WZRDTUYSOKIWCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc2c1
InChIKey: HWWQQYFCROUFSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: QFCVUWKZOXEBAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: ZPPSMSQFRIDOED-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): COc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: ZEYAXGNLTQYPRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: FLHCENWREGCSHY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 519.58, ALogP 2.8, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
InChIKey: PHHHCTZAZHLGJE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 547.63, ALogP 3.44, HBA 7, HBD 2, PSA 137.56, QED 0.22
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WCOSWMKQOOTINK-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0Y2
Assay: Inhibition of mouse group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.45, ALogP 3.02, HBA 5, HBD 2, PSA 111.62, QED 0.42
Compound (SMILES): ClCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UEJQTBKTWJQBRN-UHFFFAOYSA-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 = 4369 nM (pChEMBL 5.360000133514404)
Descriptors: MW 244.15, ALogP 4.2, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ncccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RIAVBQDEEFJJTM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5cnccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: FSYHXNXAVQZWOZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cc4C(=O)O)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: WEQDOHSPVTYEAY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.63, ALogP 5.67, HBA 6, HBD 1, PSA 87.9, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: GMFACWQHWZZYKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 546.63, ALogP 5.67, HBA 6, HBD 1, PSA 87.9, QED 0.3
Compound (SMILES): COc1ccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: ZSHKANBXBCCHOW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccco2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: BKWXTFBEQWOLSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HNOVOESCCUJDRT-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Inhibition of HSP27 phosphorylation in IL-1-alpha-stimulated HLF cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.44, ALogP 4.65, HBA 3, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DSCOLKAXAZBGGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.51, ALogP 5.12, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccsc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: SVQKAPVZTZLTSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.51, ALogP 5.12, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DEGRMENUSQEWHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 2, PSA 84.23, QED 0.68
Compound (SMILES): C[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: SAZKMBGTTWSMHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.5, ALogP 3.34, HBA 4, HBD 2, PSA 58.92, QED 0.55
Compound (SMILES): C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIKey: NNQQOIZVYPGQJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.52, ALogP 3.73, HBA 4, HBD 2, PSA 58.92, QED 0.51
Compound (SMILES): Cc1c(C)c2ccc(OCCCOc3cc(O)cc([N+](C)(C)C)c3)cc2oc1=O.[I-]
InChIKey: ANOBKSRPWWJDLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 398.48, ALogP 4.16, HBA 5, HBD 1, PSA 68.9, QED 0.37
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: CPDKHEPGGZULPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COc1cccc2c(=O)n(-c3ccc(OCCCN4CCCC4)cc3)c(C)nc12
InChIKey: PIVGGMBOWQDOKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 3.57, HBA 6, HBD 0, PSA 56.59, QED 0.57
Compound (SMILES): Cc1nc2cccc(F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: XXLZFTAERDLUAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccc(F)cc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: GTXKLRFKMWCBRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: LKAZFPWWTLHHFL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: KXXANGOYPBGNGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.45, ALogP 3.7, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CCc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: LUPBYWQGCMEXAL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 500.65, ALogP 6.53, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cn2-c2cccc(O)c2)cc1
InChIKey: LNGLYCRNFZVESN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.59, ALogP 5.67, HBA 5, HBD 1, PSA 61.6, QED 0.35