lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: AZBQJEQJQPTVRH-SFTDATJTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.52, ALogP 2.75, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YCIRGESZBXDDDZ-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.55, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)CC(F)(F)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1
InChIKey: YQYANUNHKQWXMY-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 469.53, ALogP 4.41, HBA 3, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-RPBOFIJWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-JWQCQUIFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated beta amyloid production in NIH3T3 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccccc43)sc2C(=O)N1
InChIKey: SZTVXAQXPXQNER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.4, ALogP 2.74, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4c(F)cccc43)sc2C(=O)N1
InChIKey: AZRXDCRMKBFXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1cccc2c1OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: NVWYSZJQVDLFTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4cc(F)ccc43)sc2C(=O)N1
InChIKey: HNSOGDUWLXEKNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: MGNXUQFHBQFVAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(Br)ccc43)nc2C1
InChIKey: LTVKSUQPGSAPPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Clc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: LLRZZTDAMODKCV-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.94, ALogP 4.67, HBA 6, HBD 1, PSA 58.35, QED 0.44
Compound (SMILES): COC(=O)c1cc(-c2ccnc3ccccc23)c2ncc(-c3ccc(OC)cc3)cn12
InChIKey: ODHYIKPFXHOOSS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.45, ALogP 5.01, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)ccn3c2)cc1
InChIKey: YGMWMMIHWKXWMV-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.45
Compound (SMILES): c1ccc2c(-c3ccn4cc(-c5ccc(OCCN6CCCCC6)cc5)cnc34)ccnc2c1
InChIKey: OQBUYVIUGHIPDS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.57, ALogP 6.08, HBA 5, HBD 0, PSA 42.66, QED 0.32
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2cc(OC)ccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: FHNVQVDXVFHHAO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.51, ALogP 5.75, HBA 5, HBD 1, PSA 67.45, QED 0.3
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2cc(C)c(C)cc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: PPUATJSILURJNL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 53.02 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.54, ALogP 6.35, HBA 4, HBD 1, PSA 58.22, QED 0.29
Compound (SMILES): CCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccccc1)C(C)C
InChIKey: CCHUQLRQUPQZBE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.64, ALogP 4.75, HBA 5, HBD 0, PSA 42.01, QED 0.46
Compound (SMILES): CCOC(=O)C(CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C
InChIKey: MUDXHQMNYAEHIV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.6, ALogP 4.88, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnco1
InChIKey: SRGOKBDAYNCSOV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Cc1nnc(-c2cccc(C(=O)O)n2)o1
InChIKey: WEAVTXYSWZDUSX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 399.41, ALogP 3.85, HBA 6, HBD 1, PSA 106.18, QED 0.5
Compound (SMILES): O=C(O)c1cccc(-c2nnc(CC(O)Cc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: ZRRANVOFLZLGRM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 401.42, ALogP 3.64, HBA 6, HBD 2, PSA 109.34, QED 0.49
Compound (SMILES): Cc1cc(-c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)N4)n[nH]1
InChIKey: DRKOUHSEDVEHEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 281.32, ALogP 2.49, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\NCCCCC(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: VRYCWMYRFULHRF-LYXUXKIESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.59, ALogP 2.31, HBA 10, HBD 3, PSA 165.53, QED 0.22
Compound (SMILES): COC[C@H]1OC(=O)/C(=C\NCCCCC(NC(C)=O)C(=O)O)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIKey: LIQNCOKSPOYKIE-IOKKHOLKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.66, ALogP 1.81, HBA 11, HBD 4, PSA 194.63, QED 0.15
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MPYLDWFDPHRTEG-PAAYLBSLSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Beagle dog kidney NA+/K+ ATPase alpha 1 by measuring 32P-ATP hydrolysis preincubated for 10 mins followed by addition of 32P-ATP measured after 15 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.5, ALogP 3.11, HBA 5, HBD 1, PSA 81.75, QED 0.62
Compound (SMILES): Nc1nc(CN[C@H]2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12
InChIKey: CQNPTEQAAAOVKX-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.88, ALogP 2.12, HBA 10, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): Cc1nc(C(C(=O)N2CCOCC2)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)co1
InChIKey: CDBUNSHQNIFGRK-YOQGVNIDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.59, ALogP 2.04, HBA 6, HBD 1, PSA 104.98, QED 0.66
Compound (SMILES): CO/N=C1/C[C@H](c2ncno2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIKey: AHPMMJNOYVXNON-RJDQKLELSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.42, ALogP 3.63, HBA 6, HBD 0, PSA 80.82, QED 0.65
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCN1CCOCC1
InChIKey: HFUGPBREWMAERV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.55, ALogP 4.62, HBA 6, HBD 0, PSA 52.41, QED 0.42
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PWYOEDAECMFZLF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)c1ccccc1NCc1ccc2ncccc2c1
InChIKey: RIMGDXBQKWKIAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 5.87, HBA 3, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): COc1cccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c12
InChIKey: NFNXAXOGAUBUQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 5.57, HBA 4, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c2c1
InChIKey: OILTUMHJBKNARM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.47, ALogP 5.57, HBA 4, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): COc1ccc2c(C(=O)c3ccccc3NCc3ccc4ncccc4c3)c[nH]c2c1
InChIKey: XBVLAXJXAJJUCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.47, ALogP 5.57, HBA 4, HBD 2, PSA 67.01, QED 0.36
Compound (SMILES): COc1ccccc1NC(=S)N1CCOC(C2=CCCN(C)C2)C1
InChIKey: FLBPYDBQECBQLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 347.48, ALogP 2.35, HBA 4, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): COc1cccc(NC(=S)N2CCOC(C3=CCCN(C)C3)C2)c1
InChIKey: KDZOZIJJZTVFLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 347.48, ALogP 2.35, HBA 4, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N2CCOC(C3=CCCN(C)C3)C2)cc1
InChIKey: FRVVRIWPLGATRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.48, ALogP 2.35, HBA 4, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12
InChIKey: AWTRBCCCJSATFT-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 555.06, ALogP 2.91, HBA 10, HBD 0, PSA 105.82, QED 0.32
Compound (SMILES): COc1cccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: NYSGAMHGGAMWAH-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.79, ALogP 3.72, HBA 6, HBD 3, PSA 109, QED 0.34
Compound (SMILES): CCOc1cccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: NMVZWNCQWXRSME-JGCGQSQUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 618.82, ALogP 4.11, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CCCOc1cccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: QWMQWXCOSVRNLO-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 632.85, ALogP 4.5, HBA 6, HBD 3, PSA 109, QED 0.28
Compound (SMILES): CCCCOc1cccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: ZCSQOGQPAAZNGC-UUWRZZSWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 646.87, ALogP 4.89, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: QYPYUHLPOICINV-JGCGQSQUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.82, ALogP 4.11, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: AIFJDFHLBQHZDX-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 632.85, ALogP 4.5, HBA 6, HBD 3, PSA 109, QED 0.28
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: OHABWXWFUOMOHY-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 632.85, ALogP 4.5, HBA 6, HBD 3, PSA 109, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: RFNKVYLPSYNSEM-UUWRZZSWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 646.87, ALogP 4.89, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): CSc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: YGYBZZOGZBHMJS-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 620.86, ALogP 4.43, HBA 6, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): CCSc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: VYPVPVGKTHZWSY-JGCGQSQUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 634.89, ALogP 4.82, HBA 6, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): CC(C)c1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: YTESGRNQARSRHU-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 616.85, ALogP 4.83, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): CCCCc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: FNWMFLJWSOZBPX-UUWRZZSWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.87, ALogP 5.05, HBA 5, HBD 3, PSA 99.77, QED 0.27
Compound (SMILES): CCCCc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1
InChIKey: NUEAGESSSAENGD-MGBGTMOVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 631.86, ALogP 4.45, HBA 6, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1F)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: WURMPOYHFMUISV-JWJPGYJNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.79, ALogP 4.25, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: KKZRKZNMXQNBRI-AVUDXHPJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 618.79, ALogP 4.25, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: DVVSJZVXJLHMOI-AYOQVULOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.79, ALogP 4.25, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: CUBUOUCVDQTAQY-JWJPGYJNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 635.25, ALogP 4.76, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: VUUZTKKPYKNVTM-AVUDXHPJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 635.25, ALogP 4.76, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: DGRSZZUQODVHRP-AYOQVULOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 635.25, ALogP 4.76, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: JHAKVWOBPNQSSQ-ZIEFFLOSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 630.83, ALogP 4.12, HBA 6, HBD 3, PSA 109, QED 0.29
Compound (SMILES): COc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: OKBAFCQNMCNFRD-YETSWHHASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 630.83, ALogP 4.12, HBA 6, HBD 3, PSA 109, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: WXFLBNZSKIGSGJ-JMRYHUDMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.83, ALogP 4.12, HBA 6, HBD 3, PSA 109, QED 0.29
Compound (SMILES): Cc1ccccc1/C=C/C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: AHBIKCVHRSENAB-QXORNKNPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 614.83, ALogP 4.42, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): Cc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIKey: YXAJZLPBUIOCEH-YETSWHHASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 614.83, ALogP 4.42, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: SPLFUYLAINTXNK-QXORNKNPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 614.83, ALogP 4.42, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): CSc1ccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIKey: VGEWWRRLVWLZAP-JMRYHUDMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 646.9, ALogP 4.83, HBA 6, HBD 3, PSA 99.77, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccco1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: FHCCNXGVLUXGJZ-GLJHGQBWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 590.77, ALogP 3.7, HBA 6, HBD 3, PSA 112.91, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccs1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIKey: YYVMBAILMHVRIF-GLJHGQBWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 606.83, ALogP 4.17, HBA 6, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)cc2)cc1
InChIKey: UVMPUBARAVZJIL-DIPNUNPCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 664.89, ALogP 5.69, HBA 5, HBD 3, PSA 99.77, QED 0.23
Compound (SMILES): N#Cc1ccc(C(c2ccc3cc[nH]c3c2)n2ccnc2)cc1
InChIKey: CNVWLYDPQIBWKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 298.35, ALogP 3.87, HBA 3, HBD 1, PSA 57.4, QED 0.62
Compound (SMILES): N#Cc1ccc(C(c2ccc3cc[nH]c3c2)n2cncn2)cc1
InChIKey: MKOSMEBPRDYEEZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.34, ALogP 3.27, HBA 4, HBD 1, PSA 70.29, QED 0.63
Compound (SMILES): N#Cc1ccc(C(c2cccc3[nH]ccc23)n2ccnc2)cc1
InChIKey: LYPJPGBLFNASKO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 298.35, ALogP 3.87, HBA 3, HBD 1, PSA 57.4, QED 0.62
Compound (SMILES): CC(=O)c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FWLCHNFMZCXYAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.44, ALogP 2.94, HBA 6, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(-c5ccccc5)ccc43)nc2C1
InChIKey: VUKYPXBCRAMQFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1
InChIKey: HAHKSSZYVFJWCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(C5CC5)cc43)sc2C(=O)N1
InChIKey: GXKCHXAPRAOLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 355.46, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CN(C)Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: WBZSSAWCKRYULA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 7574 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.49, ALogP 2.8, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnc[nH]5)cc43)sc2C(=O)N1
InChIKey: HBJZRQDTIYSMSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cn[nH]c5)cc43)sc2C(=O)N1
InChIKey: KKPQTTPNOXAYBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIKey: FGYFHSJPCQLYOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.47, ALogP 4.22, HBA 6, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccn[nH]5)cc43)sc2C(=O)N1
InChIKey: XBYNTSRJEKQLDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c[nH]1
InChIKey: KLKZGMKQDCBAEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.49, ALogP 3.44, HBA 6, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: OSHPCEQPUKKIAZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 0, PSA 39.42, QED 0.45
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)ccc34)ccnc2c1
InChIKey: HMVOWZJWAKWRRX-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.51, ALogP 4.63, HBA 5, HBD 1, PSA 45.46, QED 0.48
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2ccccc2F)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: TZOXLDGQHYFMCA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.47, ALogP 5.25, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2cccc(F)c2)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: NTMYREWWPOLSFO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 505.47, ALogP 5.25, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: ITWYTIMGSRUMGF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.47, ALogP 5.25, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): COC(=O)C(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: HIPPMQUMAJWJNB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Antagonist activity at T type calcium channel alpha1G expressed in HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.48, ALogP 6.13, HBA 4, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3C)c1
InChIKey: PJLHGGSPHGAFDQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.31, ALogP 2.52, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1
InChIKey: YUQMPIQVCSEXLM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.39, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)o1
InChIKey: LNGGGIGILNPUHI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: JKQNNHXFHZHSAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncno1
InChIKey: ZZEHRRGWKDFITC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4cc(C)[nH]n4)nc3cc21
InChIKey: QRFIOQPCVMNZPT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 309.37, ALogP 2.91, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): Cc1[nH]nc2c1CCc1c-2[nH]c2ccccc12
InChIKey: HIJHIBWSHVXXGO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]c(C2CC2)c1CC3
InChIKey: UFESQQQWTVKFRP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.32, ALogP 3.53, HBA 1, HBD 2, PSA 44.47, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]nc2c1CCc1c-2[nH]c2ccccc12
InChIKey: QHWAAKZCUILDML-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.31, ALogP 2.83, HBA 3, HBD 2, PSA 70.77, QED 0.71
Compound (SMILES): OCc1[nH]nc2c1CCc1c-2[nH]c2ccccc12
InChIKey: YYDWICBIUPSXIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 239.28, ALogP 2.15, HBA 2, HBD 3, PSA 64.7, QED 0.61
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)n[nH]1
InChIKey: YLKJJERCKRGNPB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 197.24, ALogP 2.87, HBA 1, HBD 2, PSA 44.47, QED 0.62
Compound (SMILES): BrC(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: JTXUIHPHBAGZMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.26, ALogP 6.48, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)C(Br)C(Br)c1ccnc2ccccc12
InChIKey: OVEVOPGYRGCOMR-UHFFFAOYSA-N
Target: Adenylate cyclase (SINGLE PROTEIN), Arthrospira platensis
UniProt: O32393
Assay: Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 464.11, ALogP 5.23, HBA 4, HBD 0, PSA 73.1, QED 0.22
Compound (SMILES): O=c1c2c(O)cccc2oc2cccc(O)c12
InChIKey: XWPUJQLPABYIPZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1N
InChIKey: ABFMBAYHWWNULS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccco2)nc1N
InChIKey: ZXUDFYXHMFXRAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 295.73, ALogP 4.12, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccco2)nc1N
InChIKey: XMMUMHCWYXOCQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.17, ALogP 4.77, HBA 4, HBD 1, PSA 75.84, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1
InChIKey: QRKZDMYQKYYFOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 291.31, ALogP 3.47, HBA 5, HBD 1, PSA 85.07, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cc1
InChIKey: DJBBIRTUOREGET-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 0, PSA 49.17, QED 0.5
Compound (SMILES): COCc1nnc(-c2ccc(-c3ccccc3OC)cc2)n1-c1ccc(OC)nc1
InChIKey: ITRKTGHAVVSQOD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.45, ALogP 4.16, HBA 7, HBD 0, PSA 71.29, QED 0.46
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccccc3)cn2)n1-c1ccc(OC)nc1
InChIKey: CEKVKDRXUDAAKU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 374.4, ALogP 2.94, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C)c3C)cn2)n1-c1ccc(OC)nc1
InChIKey: PFIGDGJSZCKKLC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 0, PSA 87.84, QED 0.49
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(F)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: QTPGBEHBPOZUSK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.42, ALogP 3.39, HBA 8, HBD 0, PSA 87.84, QED 0.48
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(F)cc12
InChIKey: JAKMHUPTAUWOQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.44, ALogP 5.7, HBA 3, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2cc(F)ccc12
InChIKey: BQVVOWPCIKMAQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.44, ALogP 5.7, HBA 3, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1c[nH]c2ccc(Cl)cc12
InChIKey: YVOBRBCQPONPDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.89, ALogP 6.21, HBA 3, HBD 2, PSA 57.78, QED 0.34
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)c3ccccc3NCc3ccc4cn[nH]c4c3)c2c1
InChIKey: YOHHNYZEPWETQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.45, ALogP 5.2, HBA 3, HBD 3, PSA 73.57, QED 0.37
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3cccc(Cl)c3)CCO2)C1
InChIKey: FKHRUGPZLFWZDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 351.9, ALogP 3, HBA 3, HBD 1, PSA 27.74, QED 0.65
Compound (SMILES): CN1CCC=C(C2CN(C(=S)Nc3ccc(Cl)cc3)CCO2)C1
InChIKey: ZSLAVOGAFBWDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor Wistar rat cortex synaptosomal membrane
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.9, ALogP 3, HBA 3, HBD 1, PSA 27.74, QED 0.65