lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)O)c3)c12
InChIKey: DHVJWXQNKUKRQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.5, ALogP 4.15, HBA 6, HBD 2, PSA 114.7, QED 0.44
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c1C
InChIKey: LYXBTAXWNCLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.53, ALogP 4.45, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)c1
InChIKey: HQBVBZCJMBAXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radiolabeled ligand from human PPARgamma by competition-binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)c(C)c2)o1
InChIKey: HSCYIVKNKNXHIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 495.63, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.39
Compound (SMILES): COc1c(Br)ccc2oc(COc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: KQIFSUSWYMDFOC-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 602.5, ALogP 6.15, HBA 6, HBD 2, PSA 115.07, QED 0.22
Compound (SMILES): COc1ccccc1SC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-LAABSITASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIKey: FLTYDFYSVZBKOB-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) using bupropion substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 424.46, ALogP 3.04, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): O=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIKey: HTRUBLMPPVBOHG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 3.11, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1
InChIKey: VNLPVWHRKKWDQB-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 315.17, ALogP 4.53, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CSc1ccc(CNC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: HNYWXTUFPHFELD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 509.6, ALogP 2.72, HBA 6, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QCBRPSGOJNPXNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1
InChIKey: KUARAUXPEGUHNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)c3)c2c1
InChIKey: PUJGLMYFIYRHIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 484.92, ALogP 4.49, HBA 6, HBD 2, PSA 114.7, QED 0.42
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c2)c1C
InChIKey: RSMCCEMRGNFJPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.94, ALogP 4.8, HBA 6, HBD 2, PSA 114.7, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IOSCQMWDOQVSFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 29100 nM (pChEMBL 4.535999774932861)
Descriptors: MW 457.53, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CCCCNc1nccc2[nH]c3ccccc3c12
InChIKey: IXKMSVHWGUFUOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.32, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCC(C)CNc1nccc2[nH]c3ccccc3c12
InChIKey: YZWMTFORQSIEAP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human urotensin 2 receptor by FLIPR assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 253.35, ALogP 4.17, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-FYYLOGMGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@]3(CC(=O)NO)C[C@@H](C)N[C@@H](C)C3)cc2)c2ccccc2n1
InChIKey: OBBSDCUMPDPHQF-BEEZEEGUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.58, ALogP 3.65, HBA 6, HBD 4, PSA 112.58, QED 0.31
Compound (SMILES): CCCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: ZLCNHSCBXLSFMN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 551.68, ALogP 3.89, HBA 6, HBD 4, PSA 99.49, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC)C1
InChIKey: INPOAGGWPPCRMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.7, ALogP 3.67, HBA 6, HBD 5, PSA 114.6, QED 0.25
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1
InChIKey: JGMQOJSHZALBEB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 634.77, ALogP 4.54, HBA 6, HBD 4, PSA 105.81, QED 0.27
Compound (SMILES): CCCN1CCC(NCc2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: DTVGIALKWCQVQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.65, ALogP 3.5, HBA 6, HBD 4, PSA 99.49, QED 0.27
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QPNWHIMAZBIEMR-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.88, ALogP 2.01, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): c1ccc2c(c1)[nH]c1ccnc(NCC3CC3)c12
InChIKey: QYUKJFOMDLBKEW-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human urotensin 2 receptor by FLIPR assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 237.31, ALogP 3.54, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1ccc(CNc2nccc3[nH]c4ccccc4c23)cc1
InChIKey: BAXGMVZPIKBETJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human urotensin 2 receptor by FLIPR assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 273.34, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): c1csc(CNc2nccc3[nH]c4ccccc4c23)c1
InChIKey: GTBMANUVWDTQIY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human urotensin 2 receptor by FLIPR assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.37, ALogP 4.39, HBA 3, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)nnc2c1
InChIKey: GURGQFBRXVKIQG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: HJNKYGBTSGQBDU-HOCLYGCPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 catalytic domain expressed in Escherichia coli using MOCAc-Arg-Pro-LysPro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate by fluorescence spectrophotometric method
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.45, ALogP 1.35, HBA 6, HBD 2, PSA 89.01, QED 0.54
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1
InChIKey: ADSYCQHXJJBMGD-ZVZYQTTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity for Potassium channel HERG Kv11.1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.6, ALogP 1.78, HBA 6, HBD 3, PSA 138.67, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ODQAIMBPQWETBE-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 380.82, ALogP 1.15, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): CCCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIKey: QZCYTJDXBIPSQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 565.66, ALogP 3.53, HBA 6, HBD 4, PSA 116.56, QED 0.26
Compound (SMILES): CSc1ccc(C(=O)NC2CCN(C)CC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: JZTKKQOTCBZVAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.58, ALogP 2.36, HBA 6, HBD 4, PSA 116.56, QED 0.33
Compound (SMILES): CCCN1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C1
InChIKey: MMDVYTNVMZTCRL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC assessed as MCP1-induced chemotaxis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.64, ALogP 3.14, HBA 6, HBD 4, PSA 116.56, QED 0.28
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)ccc4[nH]3)CC2)c2ccccc21
InChIKey: ZMIPLTFCRFYPCJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 3.88, HBA 4, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): Cc1ccc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1
InChIKey: QCQXOITVFPKAFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.37, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIKey: TWWWKARYNOLSAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): O=c1nc(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)[nH]o1
InChIKey: KYACBMRLQMEIAI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.22, ALogP 4.04, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2ccncc2c1
InChIKey: VAGUQCZJQQNYIR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.38, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c2ccccc21
InChIKey: GOSQWFMKXKORBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.25, HBA 4, HBD 1, PSA 58.22, QED 0.63
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21
InChIKey: XWIYQJNKTWPXSF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.9, HBA 4, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): COCC(O)Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: DDNDFDDGMCJGHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 469.57, ALogP 2.61, HBA 9, HBD 2, PSA 101.74, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIKey: IYCITBYBDPSBBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.59, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: UWKDYASULVDCRI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 394.52, ALogP 5.6, HBA 3, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: PWVMDDIYWPUTLR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.52, ALogP 5.37, HBA 5, HBD 1, PSA 75.48, QED 0.41
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NCc1ccc(F)cc1
InChIKey: OORQAYQYEWAQJS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 5.62, HBA 3, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BYTXKMDEYAZNON-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 407.54, ALogP 5.73, HBA 5, HBD 1, PSA 58.41, QED 0.38
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc(F)cc2)c1
InChIKey: LTDVATHIGODXNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 380.53, ALogP 5.96, HBA 3, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: HEZGTATZCDHJOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.02, HBA 6, HBD 1, PSA 84.52, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: ALSCJHCBHMRCIE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 371.43, ALogP 4.94, HBA 6, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: BOLNQVYXWUWJJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 507.63, ALogP 5.81, HBA 5, HBD 0, PSA 36.02, QED 0.31
Compound (SMILES): CCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: RHRXILJKQSDOMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 521.65, ALogP 6.2, HBA 5, HBD 0, PSA 36.02, QED 0.27
Compound (SMILES): CC(C)C(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HNQYTVPEOUBBMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 535.68, ALogP 6.44, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1
InChIKey: HZKJOEBOIMSMJP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 291.35, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1
InChIKey: YPFWNRLSYPAVJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as substrate assessed as inhibition constant by flurogenic assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 278.27, ALogP 2.18, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1
InChIKey: WIGOHQYSKWOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1
InChIKey: MEAAOFZWWUBRSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)[C@H](C)C3)cccc2n1
InChIKey: DZBLKVHBOHYUNY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GYILVHHTCYNIOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.49, ALogP 3.38, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)O
InChIKey: FHGXQWVKVRXZHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): Clc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: RJGMFPXKLFJNMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by cell-based HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.87, ALogP 5.59, HBA 6, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): C=CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: ABVNRCMHGLYMGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 519.64, ALogP 5.97, HBA 5, HBD 0, PSA 36.02, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GWNFCSRTGYOXOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 583.72, ALogP 7.03, HBA 5, HBD 0, PSA 36.02, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: HMGVPHBFARTUCU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 597.75, ALogP 7.42, HBA 5, HBD 0, PSA 36.02, QED 0.14
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: QQNVIMGZEUSMBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 611.78, ALogP 7.81, HBA 5, HBD 0, PSA 36.02, QED 0.13
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-NDEPHWFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RJGAPHDYUGIZDB-MUUNZHRXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 465.59, ALogP 4.71, HBA 4, HBD 1, PSA 29.95, QED 0.47
Compound (SMILES): CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UGEKBRAUIATXBS-PMERELPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.63, ALogP 5.29, HBA 5, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c(N)noc2c1
InChIKey: BGLPZSPBYFJHQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.56, ALogP 4.39, HBA 6, HBD 2, PSA 87.63, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UEWLDVUSFNQXKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.47, ALogP 4.16, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3C)cccc2n1
InChIKey: MSFUUIPBIBJYNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3C[C@H]4C[C@@H]3CN4CCc3ccc4c(c3)NC(=O)CO4)cccc2n1
InChIKey: QQZCBFBISXKVSQ-RTBURBONSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 414.51, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: CTUZKIUJWYPNFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1
InChIKey: FRFBWAJTOSLKJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): N#Cc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc54)C3=O)CC2)c1
InChIKey: MHGRSFGKSQVLIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.55, ALogP 3.57, HBA 5, HBD 0, PSA 55.51, QED 0.56
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: XLZXIDKEIKKBGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): O=C1c2cc3ccccc3n2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DGKURWUVIVQHCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 471.43, ALogP 5.01, HBA 4, HBD 0, PSA 31.72, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: DIJKUIXRAWOVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.52, ALogP 4.07, HBA 4, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): CC(C)C1CNC(=O)c2cc(-c3ccnc(N)n3)[nH]c21
InChIKey: ZJHFDJUWFUBLEQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 271.32, ALogP 1.54, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(C2CCC2)CNC3=O)n1
InChIKey: RVVCPHMRJJSUNV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.34, ALogP 1.68, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CCCCC1
InChIKey: GXDMNAKMJVMWKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.52, ALogP 3.24, HBA 5, HBD 4, PSA 110.96, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1
InChIKey: RAPHAQZUOBFENV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.46, ALogP 2.82, HBA 6, HBD 4, PSA 123.85, QED 0.4
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
InChIKey: LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.44, ALogP 2.07, HBA 5, HBD 4, PSA 110.96, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: DENIPLMYQYHPPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CWRTWFWDDAJOMG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): c1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(-c2cocn2)c1
InChIKey: AKEMXASAMBDUOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.36, ALogP 3.58, HBA 8, HBD 1, PSA 94.03, QED 0.53
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3ccc4cccnc4c3)CC2)c1Cl
InChIKey: FUOMYSOASQSWCG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)C(CCC(F)(F)F)CNC3=O)n1
InChIKey: HOLYMSXFIGUWKL-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of human Cdc7 assessed as inhibition of rate of phosphorylation of Mcm2 protein
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.29, ALogP 2.22, HBA 4, HBD 3, PSA 96.69, QED 0.81
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UKNGIFKYRYBARW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 331.34, ALogP 2.03, HBA 7, HBD 2, PSA 111.09, QED 0.59
Compound (SMILES): CC(c1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1)N(C)C
InChIKey: YMYBQATUAYDJCL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 376.44, ALogP 3.8, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.17, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): C=CCN1CCC(C#N)(c2ccccc2)CC1
InChIKey: UOAOOCKNAFDOJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 2.73, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: AQQCBPZYBVKEFU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.45, ALogP 5.19, HBA 7, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: RVUVWWRSIWGIQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5737 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.47, ALogP 4.87, HBA 6, HBD 2, PSA 81.65, QED 0.42
Compound (SMILES): C=C(C)CN1CCC(C#N)(c2ccccc2)CC1
InChIKey: LUZOXVOSNJFBRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.12, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: AUBONLVMDCVPQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 276.38, ALogP 3.74, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCCc2ccccc2)CC1
InChIKey: IJFBHUIFPTXRGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 318.46, ALogP 4.57, HBA 2, HBD 0, PSA 27.03, QED 0.73
Compound (SMILES): COc1ccc(C(c2cc3c(cc2O)OCO3)n2ccnc2)cc1
InChIKey: SLZWZNUKPMKGCR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.34, ALogP 2.96, HBA 6, HBD 1, PSA 65.74, QED 0.8
Compound (SMILES): Clc1cccc(N2CCN(CCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: MHFKMHGOYNDZEI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 32.92 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.38, ALogP 5.52, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl
InChIKey: KPLQQMQZQUMPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.41, ALogP 5.91, HBA 4, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3
InChIKey: GPANICKLGIVBML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 442.56, ALogP 4.36, HBA 5, HBD 0, PSA 42.64, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C4)C2=O)cc1O
InChIKey: SSFAIITVXFSDBR-HSFDOICUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of HAT p300 catalytic domain by equilibrium dialysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 602.86, ALogP 9.71, HBA 5, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): Nc1ccccc1C(=O)C[C@H](N)C(=O)O
InChIKey: YGPSJZOEDVAXAB-QMMMGPOBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 208.22, ALogP 0.25, HBA 4, HBD 3, PSA 106.41, QED 0.49
Compound (SMILES): C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: VSZVMUGJWVQEOS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.32, ALogP 2.63, HBA 7, HBD 2, PSA 105.3, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: ZJCKMANGHDJUQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.52, ALogP 3, HBA 8, HBD 2, PSA 100.34, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1
InChIKey: AKAGBRZFDUGGEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.55, ALogP 4.49, HBA 8, HBD 1, PSA 74.48, QED 0.4
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: JQNLVQKIAYWCJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 458.78, ALogP 6.43, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCCCC4)ncnc32)cc1
InChIKey: FUJXLLMAGNFIBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.34, ALogP 5.78, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KCQJZOJGRGXWCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.35, ALogP 4.54, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1
InChIKey: LCBAQTCTQXHTJG-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of TAO3
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 275.29, ALogP 1.24, HBA 4, HBD 3, PSA 96.69, QED 0.78
Compound (SMILES): C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1
InChIKey: JNAHVYVRKWKWKQ-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.3, ALogP 1.26, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCNC1
InChIKey: JSGRLNJKTKDILH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 244.3, ALogP 0.91, HBA 3, HBD 3, PSA 83.8, QED 0.73
Compound (SMILES): CC(=O)N1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIKey: ZZNJOZRGMRQBSR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.44, ALogP 5.24, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIKey: AJLPDJZYNSSQJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.54, ALogP 3.47, HBA 9, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1
InChIKey: GBRORGYPYNNDGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.57, ALogP 2.07, HBA 11, HBD 2, PSA 113.17, QED 0.36
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2Cl)c1
InChIKey: FNYHTKUCTLSINN-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ErbB4 (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 478.98, ALogP 5.91, HBA 6, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: QMTPGEKECKOWFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.8, ALogP 5.19, HBA 6, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): Clc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3c(NN4CCCCC4)ncnc32)cc1
InChIKey: JHPCUAOEZFKOGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human CB1 receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.8, ALogP 6.26, HBA 6, HBD 1, PSA 58.87, QED 0.38