lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(Cl)ccc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: HBYYHTMFRLFKDG-RDGATRHJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.94, ALogP 5.23, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: FCVPTSOUJSWVEW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 4.98, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1
InChIKey: QNRODODTMXCRKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(F)c2)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12
InChIKey: DELFLPGJXRBLKO-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2362 nM (pChEMBL 5.626999855041504)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2c(Sc3ccccc3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1
InChIKey: XFCAZBGFMLWCFD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  39628 nM (pChEMBL 4.4019999504089355)
Descriptors: MW 511.64, ALogP 7.7, HBA 6, HBD 0, PSA 41.85, QED 0.21
Compound (SMILES): Cc1csc(N2N=C(c3ccccc3)CC2c2ccccc2)n1
InChIKey: IGNNWJOXMQCTKH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.43, ALogP 4.81, HBA 4, HBD 0, PSA 28.49, QED 0.69
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: KPIASEIOCUARJB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.38, ALogP 4.64, HBA 4, HBD 0, PSA 37.97, QED 0.7
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1OC
InChIKey: XGBFTJIDMRDJBZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 5.06, HBA 4, HBD 0, PSA 34.06, QED 0.64
Compound (SMILES): CC(C)CCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: WSQFSVAUHCBMIN-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: OONQDHUXLSXJKL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro intrinsic activity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HLGBRWHXFKCWFH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro intrinsic activity against histamine H3 receptor from synaptosomes of rat cerebral cortex
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 196.29, ALogP 2.4, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CCN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XGQRZRZNHVQXSC-IBUTWNQASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.78, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC(F)F)CCN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NROHPHNDRZJTCE-JQJBDSOESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 607.76, ALogP 3.5, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): CC(C)CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOIXQFKXUWKJMK-WIFSAEPPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.84, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)N1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOYPVXPOPNRJGE-ZFQZKVMISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 614.81, ALogP 2.1, HBA 6, HBD 4, PSA 136.87, QED 0.35
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl
InChIKey: CBHYYLPALVVVEY-MRFRVZCGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 4 NS4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O
InChIKey: YXQXDXAHCSEVSD-GCYNEOGWSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  11269 nM (pChEMBL 4.947999954223633)
Descriptors: MW 493.75, ALogP 4.97, HBA 6, HBD 1, PSA 66.84, QED 0.28
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to 120 mins
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1
InChIKey: LDHDLZVIOVDTCH-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P63252
Assay: Inhibition of Kir2.1 expressed in HEK293 cells assessed as inhibition of thallium efflux by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 1.04, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P63252
Assay: Inhibition of Kir2.1 expressed in HEK293 cells assessed as inhibition of thallium efflux by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KMFDXNUGIFDFHQ-LJQANCHMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 411.93, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: FNEORDYLRZOEEP-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: SAMYTBZVLLYSKN-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTPgamma[S] binding by scintillation proximity assay
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21
InChIKey: PYUXNNYRCHVGKZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK by electrophysiology assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.48, ALogP 2.43, HBA 6, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIKey: XPHJICKYBJRKLW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK by electrophysiology assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.46, ALogP 2.77, HBA 5, HBD 0, PSA 56.57, QED 0.71
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1
InChIKey: YVHUVIOZANOSIW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.54, ALogP 3.17, HBA 6, HBD 0, PSA 65.8, QED 0.6
Compound (SMILES): CNc1cc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1C#N
InChIKey: AMKWVRGTVQDBBV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 404.51, ALogP 2.67, HBA 6, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant using PGC-1alpha as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: G-protein coupled receptor 81 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: B9UM26
Assay: Agonist activity at dog GPR81
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1
InChIKey: KQJKZLUDTONJRT-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.36, ALogP 2.86, HBA 8, HBD 0, PSA 81.75, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1
InChIKey: XISNPTZRKCCEDL-UCQKPKSFSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 504.04, ALogP 6.26, HBA 6, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]
InChIKey: ICGNRFIGLNACTQ-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.41, ALogP 4.03, HBA 9, HBD 1, PSA 137.19, QED 0.27
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1
InChIKey: WFJFMBKYNHGIHZ-ZSRFADKLSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of PRL1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.26, ALogP 1.55, HBA 5, HBD 3, PSA 106.21, QED 0.54
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3ncccc23)c1
InChIKey: CRMHIMZHDACTSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 340.39, ALogP 3.81, HBA 5, HBD 2, PSA 90.28, QED 0.59
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(F)ccc23)c1
InChIKey: ZBSBZEVAXLBBKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 358.38, ALogP 3.95, HBA 5, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1
InChIKey: BDFDDNBUMMBWBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.41, ALogP 3.39, HBA 6, HBD 3, PSA 116.3, QED 0.52
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
InChIKey: JWUZWZAUNFHKOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.89, ALogP 5.58, HBA 4, HBD 2, PSA 77.39, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)[nH]n2)c1
InChIKey: OLMXTAAQPGWESS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 366.43, ALogP 4.33, HBA 5, HBD 2, PSA 90.28, QED 0.55
Compound (SMILES): Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccn3)c2Cl)c1
InChIKey: ZATRYYVNXSDBII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.87, ALogP 4.98, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
InChIKey: OFFVLUDFSIUVMI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.28, ALogP 3.97, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: YEVHELZKHHPYFG-SQHAQQRYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
InChIKey: QDMXVKKPYBGIAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D (unknown origin)
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 490.57, ALogP 4.67, HBA 9, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1
InChIKey: QNRODODTMXCRKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay in presence of 50 uM iron
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 415.5, ALogP 5.88, HBA 5, HBD 1, PSA 63.59, QED 0.38
Compound (SMILES): CC(C)(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: OONQDHUXLSXJKL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 210.32, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)CCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HLGBRWHXFKCWFH-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 196.29, ALogP 2.4, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
InChIKey: GXYYUDQAGCVAGJ-HHGSPMIASA-M
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 5 NS4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl
InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-JTBFTWTJSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: XMLNCADGRIEXPK-KUMOIWDRSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCCCC2)CC1
InChIKey: VSWSLQBTTUYKSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 299.42, ALogP 3.3, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2CCOCC2)CC1
InChIKey: SHKKFEWDVRVDFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.15, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2c1
InChIKey: YTAGXFHCBLRULY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP 2.45, HBA 4, HBD 1, PSA 50.26, QED 0.93
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIKey: ZQPXNYLXYNRFNP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.31, ALogP 2.97, HBA 7, HBD 2, PSA 152.87, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCNCC2)cc1
InChIKey: LDHDLZVIOVDTCH-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48050
Assay: Inhibition of human Kir2.3 expressed in CHO cells assessed as inhibition of 86Rb+ efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 1.04, HBA 4, HBD 1, PSA 58.41, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: GKZBQPSXHBJOPU-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48050
Assay: Inhibition of human Kir2.3 expressed in CHO cells assessed as inhibition of 86Rb+ efflux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 2.91, HBA 6, HBD 0, PSA 92.76, QED 0.51
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: REXDQAIKTDDWAC-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: YZAHEHXQIMZHAJ-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.96, ALogP 4.91, HBA 4, HBD 0, PSA 38.13, QED 0.56
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: KMFDXNUGIFDFHQ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.93, ALogP 3.75, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccncc2c1=O
InChIKey: RZBPSXCZVILRNE-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: HRSYZRFBUGIVHN-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
InChIKey: VFIDGXZRONKQBZ-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: SXNOWQCFHNZUIX-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: UXQVMDVKHFQOEU-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cccnc2c1=O
InChIKey: YLWRKTVVIPNRDE-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: OUEZWZJJIKBFFV-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.87, ALogP 3.13, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: FNEORDYLRZOEEP-LJQANCHMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.95, ALogP 4.3, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): COCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ncccc2c1=O
InChIKey: SAMYTBZVLLYSKN-GOSISDBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human adrenergic alpha1A receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.92, ALogP 3.15, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O
InChIKey: DGZLHXBKGBELTQ-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human CHO cells H1 receptor at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.86, ALogP 2.52, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=c1c2ccncc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: CIAWHNGOFJZBCL-MGBGTMOVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 642.29, ALogP 7.17, HBA 7, HBD 0, PSA 63.49, QED 0.14
Compound (SMILES): N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1F
InChIKey: XPHJICKYBJRKLW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK channel expressed in HEk293 cells assessed as inhibition of thallium efflux by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.46, ALogP 2.77, HBA 5, HBD 0, PSA 56.57, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer assessed as dissociation constant using PGC-1alpha as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)cc(Cl)c1
InChIKey: RJOLIYHZZKAIET-UHFFFAOYSA-N
Target: Protein Gpr81 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V906
Assay: Agonist activity at rat GPR81
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1
InChIKey: KQJKZLUDTONJRT-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.36, ALogP 2.86, HBA 8, HBD 0, PSA 81.75, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1
InChIKey: XISNPTZRKCCEDL-UCQKPKSFSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 504.04, ALogP 6.26, HBA 6, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]
InChIKey: ICGNRFIGLNACTQ-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 423.41, ALogP 4.03, HBA 9, HBD 1, PSA 137.19, QED 0.27
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1
InChIKey: WFJFMBKYNHGIHZ-ZSRFADKLSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.26, ALogP 1.55, HBA 5, HBD 3, PSA 106.21, QED 0.54
Compound (SMILES): Cc1c(O)c(=S)ccn1Cc1ccc(-c2ccccc2)cc1
InChIKey: GLXWHSSCMFPQGL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69