lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: UYGMILFWLACWDL-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 900.51, ALogP 8.27, HBA 10, HBD 2, PSA 119.13, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: XHJJDOWOWIVDLG-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 803.45, ALogP 7.65, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: IBLRHIQQGLQOIC-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 817.48, ALogP 8.04, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: SGDQZHZDGVFNDM-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 831.5, ALogP 8.43, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(\c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WWAGSXGDZHRSKI-MRVXYEKDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 845.53, ALogP 8.82, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NBMKOQKSMOMHKB-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 845.53, ALogP 8.68, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: CGRQZLLZTBOPHS-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 819.45, ALogP 6.89, HBA 11, HBD 2, PSA 137.36, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
InChIKey: LYHRUTLXGWTOTD-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labeled Bax peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 946.58, ALogP 8.2, HBA 11, HBD 2, PSA 128.36, QED 0.11
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: BVIACUNLZKXFJC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.75, ALogP 9.32, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(Br)c1)n2CCC(N)=O
InChIKey: JCTYSOVQZGLZOP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 526.44, ALogP 4.47, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIKey: NXRLGKUUBJUCPC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.44, ALogP 4.47, HBA 5, HBD 2, PSA 110.32, QED 0.47
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CCC(N)=O
InChIKey: OGZCHMBOZNMDQZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 481.98, ALogP 4.36, HBA 5, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIKey: NWKSLWHGCANTBP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 477.57, ALogP 3.72, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): Cc1ccc2c(OC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: NOWZJRBCCAIPBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.49, ALogP 3.6, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): Cc1ccc2c(OCC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: GHGGALKHUTUYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.52, ALogP 3.85, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-FQJQBBMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HFLZKYYKRXMNPI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 449.34, ALogP 5.41, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: YDCWHOYYMICCQD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.69, ALogP 7.11, HBA 2, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PWZPBZQTTHOCIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.59, ALogP 5.69, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: ULYGZZPDPDMBCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.8
Compound (SMILES): CCCN(CCCCn1cc(-c2ccc(-c3ccccc3)cc2)nn1)C1CC=C(C#Cc2ccccc2)CC1
InChIKey: VZFYQAAXSLVYIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 514.72, ALogP 7.63, HBA 4, HBD 0, PSA 33.95, QED 0.16
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: KFSYSSDWPKWGAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.57, ALogP 5.13, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): O=C(NC1CCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: OXCODUCJRWQMNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 493.6, ALogP 5.52, HBA 3, HBD 2, PSA 57.36, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: VKLJOUGRSNUTNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.65, ALogP 6.3, HBA 3, HBD 2, PSA 57.36, QED 0.37
Compound (SMILES): O=C(NCC1CC1)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: XXNJBGZBTVVHER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.6, ALogP 5.38, HBA 3, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2/C(=N/O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: AEYOFSDOUDWPBA-GXVXDJONSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha phosphorylation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.68, ALogP 5.16, HBA 8, HBD 2, PSA 101.21, QED 0.18
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: DBGFKAQCBIFIOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha phosphorylation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.57, ALogP 3.4, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: MVRNOBFRDNZTMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.56, ALogP 4.57, HBA 6, HBD 1, PSA 81.01, QED 0.41
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIKey: GXUAESATMIDZDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.62, ALogP 5.75, HBA 6, HBD 1, PSA 84.67, QED 0.26
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: VUOZTGVYOFFWCN-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 28411 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: OYAMULIHRWEUAR-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 100 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 558.15, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: QQARVDDXXOAGRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 224.21, ALogP 1.52, HBA 5, HBD 3, PSA 94.83, QED 0.66
Compound (SMILES): Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O
InChIKey: BFDSXZBKXYAVJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 376.41, ALogP 3.96, HBA 5, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O
InChIKey: HANBALNYYYHWDJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 364.48, ALogP 5.42, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIKey: WUVPXYNLBRCQBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 474.73, ALogP 9.3, HBA 4, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCCc1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: SOUJLPAHIQSVAN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 476.74, ALogP 9.37, HBA 4, HBD 3, PSA 77.76, QED 0.11
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: RNEFFUKHZIEUKT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 3.72, HBA 6, HBD 2, PSA 119.55, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIKey: PZTMNGIWLGNPHC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.57, ALogP 4.02, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: BIMDLYKTGNEGNE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 4.02, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XGZZHZMWIXFATA-QHDQMWQDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum membranes
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): CC#CC1=CCC(N(CCC)CCCCn2cc(C)nn2)CC1
InChIKey: CDKQNHRWVCQEIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.48, ALogP 3.58, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CCCNCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAAKBUYWNXINKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 3.86, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HXCWGVSINJYYSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.52, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: DPLNSFBAHKTNGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.59, ALogP 5.91, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: HSYWSOJIUADOFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.56, ALogP 4.94, HBA 3, HBD 1, PSA 48.57, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3o2)cc1
InChIKey: PHTLKFWIIFQMQY-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 56200 nM (pChEMBL 4.25)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SNTZLYOXEWYFBE-UTPVZXCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1965.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OPYGIVVZZPRQCO-BANXXPNRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1935.28
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: VULLMZOQBGUKAT-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1909.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UNHQLKTVYYARAV-VKORATPISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1704.02
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UJJPEJMTOWTFSE-VDORGCAASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1951.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: LIKGHYIDQTYXFY-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1909.19
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: DJPBHOCLMOWQPP-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1937.21
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UDQRAMWZBFAZAV-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1881.18
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YTLZMPJDUFYROB-YRFUXTPFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1852.1
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OYXJMSJHGINGKM-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1824.08
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FMVUBOOWCUPBBL-OVWUADNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1766.99
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PLDGJAGJBNNRQP-OTYLYHRBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1795.04
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XBCTWRVAMOVPCA-UUKLZGIWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1843.09
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NTZGMAAQXGNGFH-VDVVPONDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1859.08
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MRPJNGQFWWZSQY-FMCSKRGOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1882.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YWJIJXCRNQLPGY-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1894.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PODXIWAAMNUDTK-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1866.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OQBMVKTZJNOYNF-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1851.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: ONIQWXAYTYHYLD-BEIYNOPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1837.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: KCPGYTKGECMLMX-UAOIWBIESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1885.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: BDVDLXKNELSDGP-RLSGEJHXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1901.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IXCVHRQJQPARCV-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1924.2
Compound (SMILES): Clc1nc(Nc2ccccc2)c2nc[nH]c2n1
InChIKey: HKFOFMISVJXDFK-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.67, ALogP 2.75, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O
InChIKey: VAWRVYSDUDQVTO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: SEOWTMUSEZPOPX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 3.91, HBA 6, HBD 2, PSA 127.39, QED 0.46
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: KSPFWIJQADGODS-NHDYRKAGSA-M
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase lacking the N-terminal membrane anchor domain expressed in Escherichia coli cells TOP10 using Dabcyl-QALPETGEE-Edans substrate measured after 1 hr by fluorescence S13 spectrophotometry
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: WNAOOYIEDUVWJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2
InChIKey: WFDMGKLHBPGAOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2
InChIKey: BAIWKWLUINJQMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YOQJEZKIRDCCPQ-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 2.25, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): Clc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: PGPQRKGCHHVFPY-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: IBCZOXNKMXUTOG-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Fc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GCANLUVJHHUMQW-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.66, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: YSOJRPRNKAJZBA-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.66, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccccc1Nc1nc(Cl)nc2[nH]cnc12
InChIKey: JNMZHKPRRPZPKR-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GQQGXGBYWOXQSN-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: VHUGOHZIGGJTGX-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-RGFCBMLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): COc1cccc2c(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c12
InChIKey: RSLKSFZREXEPHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
InChIKey: FMNSGIWMBXUZFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT transporter-mediated [3H]5HT uptake in human Jar cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 12.15 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): Br.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: INNWVRBZMBCEJI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: INNWVRBZMBCEJI-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: FHYWNBUFNGHNCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Oc1cc2c(c(-c3ccccc3)c1O)CCNCC2c1ccccc1
InChIKey: CSPWXKBYLGOTAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 331.42, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): COc1ccccc1Nc1nc(Cl)nc2[nH]cnc12
InChIKey: UDSYDQBRCXFWHS-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: VEMDTFVUDJLJKF-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: IKEILORHEXEGSD-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(F)nc3[nH]cnc23)c1
InChIKey: KJBRXNXZODWCMC-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 259.24, ALogP 2.24, HBA 5, HBD 2, PSA 75.72, QED 0.71
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51