lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 expressed in hamster fibroblast using 500 nM [1beta-3H] androstenedione as substrate by HPLC analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: GHWPJPRJEAOHFY-AQTBWJFISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.57, ALogP 2.13, HBA 5, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.96, ALogP 4.59, HBA 8, HBD 2, PSA 132.08, QED 0.27
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor expressed in IMR32 cell
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: DDQFACKDLYLRGU-RGEXLXHISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 91.5, QED 0.68
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CSOKNRXDEKJUFZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors expressed in Xenopus oocytes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.42, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)propanoic acid from VLA4 in human Jurkat cells washed with Hepes buffer by competitive binding assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: PNILZVBINXNWHW-FHWLQOOXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity for human leukocyte cathepsin G
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.53, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1
InChIKey: QBKFKKGORMOFFU-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.27, ALogP 2.89, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PGNKBEARDDELNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: VJMLVRWRSSMUGF-QJOMJCCJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.66, ALogP 3.57, HBA 5, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: SKMKVAWCYDFONZ-JWGURIENSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: DHSWXTYFLRUXKS-XLNRJJMWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: PUWQBZYOEYJCIO-CLCOLTQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.7, ALogP 2.72, HBA 6, HBD 3, PSA 105.74, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: YAAKXNXVUNFSPT-ATVHPVEESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.53, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: WWSWQMMEPXHAON-NKFKGCMQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.69, ALogP 1.84, HBA 6, HBD 4, PSA 117.77, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: UQIPWVWRJALLFY-PGMHBOJBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JUUBFXIMFOJFOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.71, ALogP 2.43, HBA 6, HBD 2, PSA 120.96, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: CTABHCUZJBWUKN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  24200 nM (pChEMBL 4.616000175476074)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: CFIIVSLTMJHIQA-NKFKGCMQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 496.68, ALogP 3.36, HBA 5, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): Oc1cccc2cnccc12
InChIKey: CSNXUYRHPXGSJD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  17060 nM (pChEMBL 4.76800012588501)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from Plasmodium berghei
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 0.65, HBA 3, HBD 5, PSA 128.3, QED 0.39
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.27, ALogP 2.33, HBA 4, HBD 2, PSA 113.18, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1cccnc1
InChIKey: JMPHHFYSCUHMAL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 155.16, ALogP 1.51, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): Oc1cccc2c1CC[C@@H]1NCCC[C@@H]21
InChIKey: RWDHALOKAOEZPC-JQWIXIFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of radiolabeled saralasin from human AT2 receptor
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(F)cc1
InChIKey: ALUHXQXQTNRXQL-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.26, ALogP 3.03, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-OQLLNIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: HFQHGGZJZTXYKH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
InChIKey: YSSOQZSAWAKBHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: BSFVNTMWZAAILN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LAZUXKZZDKCHKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +:inactive
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: IVMAVCHNIRPHMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 452.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(C(=O)O)c3)c(I)c2)cc1C(=O)O
InChIKey: VBKPAELBRQCOJD-PRKJJMSOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 556.35, ALogP 6.05, HBA 4, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: XTXFRDAVOASSRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 333.25, ALogP 4.79, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-QAVVBOBSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMSB from beta amyloid protein 40
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OVRRAJPGDYSIJW-DQNHKJGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Antiviral activity as inhibition of human liver microsomal Cytochrome P450 3A4
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: RMLFIHMTVRNTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CC(CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: RPADCEVSPXUEKK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: WOTQTCOGYGHNIU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSDDCSPJUMHQSE-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.27, ALogP 2.8, HBA 6, HBD 2, PSA 124.46, QED 0.22
Compound (SMILES): c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: IJAJKPWVXDRQIB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 248.29, ALogP 3.28, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-HKUYNNGSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 3476 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Average Binding Constant for JNK3; NA=Not Active at 10 uM
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YWEZKJXXUFLVIU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.76, ALogP 5.78, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: FIKCUNQQOIUGKX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 380.49, ALogP 2.39, HBA 5, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor
Measurement: Ki = 5515 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using ISG15-AMC as substrate
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: WLGHWBDELZLKGW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1CCCCC1
InChIKey: YDUUIKKCZDDRLN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.46, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: DGMAXJPIGMQHRJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.45, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: UWNYSEQNXHRAOC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 355.48, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIKey: MBAORQXUHJBLIE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIKey: DTCFXYVLDFXFEA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: QGIRAHZKAGRURU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ZQTRXPRIWRFHRY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: ZYHYJLXHCQUEQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 528.5, ALogP 5.55, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 4607 nM (pChEMBL 5.340000152587891)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex membranes
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against prostaglandin G/H synthase 2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3