lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)o2)c1
InChIKey: FDAYNZPRBYZBIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-CTTUZFCVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-KFWDTITQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: KOTMCBWMCHYLBT-CTWPCTMYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.55, ALogP 1.2, HBA 8, HBD 1, PSA 89.3, QED 0.65
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs
Measurement: Ki = 0.416 nM (pChEMBL 9.380000114440918)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 assessed as incorporation of [gamma-33P]-ATP into RRKHAAIGpSAYSITA substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 assessed as incorporation of [gamma-33P]-ATP into RRKHAAIGpSAYSITA substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 assessed as incorporation of [gamma-33P]-ATP into RRKHAAIGpSAYSITA substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RKSBPFMNOJWYSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 256.35, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 by whole blood assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: OPXCVQLQSGYEGM-QUFILJBYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 assessed as inhibition of MCP1-induced chemotaxis by cell based assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cnn3)CC2)(C(C)C)C1
InChIKey: LRQMIWXNBZECDM-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 assessed as inhibition of MCP1-induced chemotaxis by cell based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1
InChIKey: YICPRNFRCVOHKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
InChIKey: CKMRXGUDSNAKMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Iinhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1
InChIKey: JVJRXNFULOSTER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Iinhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.34, ALogP 2.62, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1
InChIKey: XEKZQVZQOZRWEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Iinhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK cells
Measurement: Ki = 1958 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: PNQGELHLYTXMRZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human vasopressin V1B receptor expressed in CHO cells assessed as inhibition of AVP-induced calcium mobilisation by luciferase reporter gene assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 485.61, ALogP 3.26, HBA 7, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JEYPFNBXIDDNSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of S1P5 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.24, ALogP 5.83, HBA 3, HBD 2, PSA 62.47, QED 0.57
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-CTTUZFCVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-KFWDTITQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RKSBPFMNOJWYSB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 256.35, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N2CCC3COCCC32)C1
InChIKey: PHDISVGKDQNAFO-UXUZRQAQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.6, ALogP 4.05, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor T877A mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor by cell based assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to Mu-type opioid receptor (unknown origin)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli assessed as assessed as incorporation of [gamma-33P]-ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli assessed as assessed as incorporation of [gamma-33P]-ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli assessed as assessed as incorporation of [gamma-33P]-ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F
InChIKey: CXBHAEGCPVKQMW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.72, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIKey: FVSIYTJTQCCANT-LVVZLTOESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide from human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.63, ALogP 4.35, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741L mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741L mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741L mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: ORYLQLGPWPORPN-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta-type opioid receptor (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 580.69, ALogP -0.82, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as inhibition of substance P-induced calcium-dependent aequorine luminescence
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type human B-Raf after 3 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: XMTVESXRQJESQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741C mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741C mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor W741C mutant expressed in african green monkey CV1 cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIKey: JPSRNNAKSXAWPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.31, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1
InChIKey: BLBAWGODFTZAEY-XYPYZODXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.22, ALogP 3.58, HBA 4, HBD 3, PSA 88.49, QED 0.79
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: UXNDGPPTVKDIOD-QAXCHELISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequorin luminescence assay based Schild's plot analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 820.84, ALogP 3.39, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64