lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCCCCCCCc1ccncc1
InChIKey: BDMUROBIUYESLK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.44, ALogP 4.48, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NCCCCCCCCCCc1ccncc1
InChIKey: FNLZNEYPJNEYFH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.39, ALogP 3.7, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): NCCCCCCCCCCCCc1cccnc1
InChIKey: JAXLDMXXLBSGOC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.44, ALogP 4.48, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]
InChIKey: SNJIJYKMYQRHRC-WJKBNZMCSA-M
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: JYPXJVSIGAJMKK-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CC2(C)C)cc1N1CCNCC1
InChIKey: GPNQOWVKLVCLRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.53, ALogP 2.63, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NUOLLRFKTADURI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 453.72, ALogP 5.7, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCC(O)CC2)o1
InChIKey: JHBKIQPZUOVPJP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.46, ALogP 0.49, HBA 8, HBD 3, PSA 111.49, QED 0.47
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KGTVOWZTZYDKRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 481.77, ALogP 6.48, HBA 3, HBD 2, PSA 44.37, QED 0.27
Compound (SMILES): CC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIKey: PHELSVIUQBPBLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.49, ALogP 1.91, HBA 7, HBD 2, PSA 91.26, QED 0.56
Compound (SMILES): CN1CCC=C(c2ccc(Cl)nc2)C1.O=C(O)/C=C\C(=O)O
InChIKey: VJWHGMLTDVMMEV-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M2 in rat heart atria at 10e-5 M of compound concentration
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 208.69, ALogP 2.45, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): COc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1
InChIKey: KKUMRKCHDDZWQQ-IBBHUPRXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.47, ALogP 4.63, HBA 6, HBD 3, PSA 123.81, QED 0.3
Compound (SMILES): Cc1nc2c(OCc3c(F)cccc3F)cccn2c1Cl
InChIKey: JZQNYWHUZHQKOE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.71, ALogP 4.15, HBA 3, HBD 0, PSA 26.53, QED 0.73
Compound (SMILES): Oc1nc2ccccc2n1CCNCc1ccc(CN2CCCCC2)o1
InChIKey: LQDVCSIWQVRECJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.45, ALogP 3.11, HBA 6, HBD 2, PSA 66.46, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(Cl)ccc(Cl)c3C2)cc1N1CCNCC1
InChIKey: WIGRWVDYGPCQQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 456.4, ALogP 3.16, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)cc1N1CCNCC1
InChIKey: CJIMRHWFODYMMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 421.95, ALogP 2.51, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)NO
InChIKey: HYBGBWAPFWWJRE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 165.19, ALogP 1.12, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JNOJSFZWSCIRHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.66, ALogP 4.92, HBA 3, HBD 2, PSA 44.37, QED 0.47
Compound (SMILES): Clc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: SDCIJOLMGUGDKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.7, ALogP 3.56, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3c(Cl)cc(Cl)cc32)cc1N1CCNCC1
InChIKey: BPIIEZVZIXRCMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 456.4, ALogP 3.55, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3cc(Br)ccc32)cc1N1CCNCC1
InChIKey: SDDYVBFUBSBDIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 466.4, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: GDNODJNFBZGUGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 466.4, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)C2=CSC=CN2)CSSC1(C)C)C(N)=O
InChIKey: VLURVJSCXULELD-HVLWERHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1082.3
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)c2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: LJQMWAVPPSOEPT-LXTBHGKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1157.39
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Compound was evaluated for competitive inhibition constant of acetylcholinesterase (AChE) from Torpedo californica
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: QMSXSEJLMHGKCI-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.52, ALogP 0.69, HBA 9, HBD 5, PSA 158.97, QED 0.28
Compound (SMILES): Clc1ccc(C2=CCNCC2)cn1.O=C(O)/C=C\C(=O)O
InChIKey: RUVMAAHXCOZUJX-BTJKTKAUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-hydroxy-2-dipropylamino-1,2,3,4-tetrahydronaphthalene binding to 5-hydroxytryptamine 1A receptor in hippocampus region of rat brain; Residual radioligand binding higher than 50%
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.66, ALogP 2.11, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1N1CCNCC1
InChIKey: ZPTVJYYCMQYZRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.33, ALogP 3.21, HBA 5, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CC1CCCC(C)N1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1
InChIKey: BGUNJPMNAQNPJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.51, ALogP 2.3, HBA 7, HBD 2, PSA 91.26, QED 0.55
Compound (SMILES): CO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: NGYBTBMSZNTFFJ-LICLKQGHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 246.31, ALogP 1.47, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Cc1ccsc1-c1ccccc1NCC1=NCCN1
InChIKey: HCEHSLLRVKRKFF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CCCN(c1ccnc2cc(Cl)ccc12)n1ccc2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: GJPNFSRZAKZIAJ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.84, ALogP 5.52, HBA 3, HBD 0, PSA 21.06, QED 0.49
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCNCc1ccc(CN(C)C)o1
InChIKey: AZHRUDQFJNVULC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.88, ALogP 2.11, HBA 6, HBD 3, PSA 92.76, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(CNCCN2CCN/C2=C\[N+](=O)[O-])o1
InChIKey: PPULTLGLSHUABV-SDNWHVSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 309.37, ALogP 0.41, HBA 7, HBD 2, PSA 86.82, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: XLGXOZAAAMQPIO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 255.32, ALogP 2.67, HBA 4, HBD 2, PSA 49.56, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)no1
InChIKey: NHQBBQYXJYNTCW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): CC/C(=N/OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-PDGQHHTCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cccc3c2cnn3CCCNc2ncc[nH]2)C(=O)O)c(C)c1
InChIKey: BBTQRSLBYSQZQW-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.65, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCCNC2=NCCN2)c1)C(=O)O)OCc1ccccc1
InChIKey: CHXMWKNJEZEGHL-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 1.47, HBA 9, HBD 5, PSA 158.97, QED 0.22
Compound (SMILES): CN1C2C=C(c3ccc(Cl)nc3)CC1CC2.O=C(O)/C=C\C(=O)O
InChIKey: PGAJQMRHVSCRQM-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat brain cortex at 10e-5 M of compound concentration
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 234.73, ALogP 2.98, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCOCC2)o1
InChIKey: NHGBGMKXMPIVTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.43, ALogP 0.37, HBA 8, HBD 2, PSA 100.49, QED 0.53
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): CC/C(=N\OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-LDADJPATSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): CCO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: PWTSJGTVQUBKFO-WOJGMQOQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Clc1ccc(-c2cccnc2)cn1
InChIKey: YCGSHYGAGAYBMU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.63, ALogP 2.8, HBA 2, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC(O)C2)o1
InChIKey: DEVJEYZPXPIVKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.46, ALogP 0.49, HBA 8, HBD 3, PSA 111.49, QED 0.47
Compound (SMILES): C[C@H](CNc1cccc(CCS(=O)(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IABOTPGCAUXJSC-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Activity against human beta 3 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 552.12, ALogP 3.31, HBA 7, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): Cc1noc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: GETLEMAHEPUIBB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1
InChIKey: GVYNMUHOCJCTAC-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O54890
Assay: Antagonist activity at mouse endothelial alphavbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 580.45, ALogP 2.73, HBA 8, HBD 5, PSA 171.1, QED 0.16
Compound (SMILES): O=C(/C=C\c1ccccc1)NO
InChIKey: UVDDFTZLVFIQFL-SREVYHEPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 163.18, ALogP 1.21, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VEBVPUXQAPLADL-GMMWQBCJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]-PDBU from protein kinase C-alpha
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.44, ALogP 0.82, HBA 5, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): O=C(O[C@H]1CCC23CCCC[C@H](C=C(CO)C[C@H]12)C3=O)c1ccccc1
InChIKey: BSIQRCOEQXOMFW-AGQFNQOXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBU from protein kinase C-alpha
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 354.45, ALogP 3.69, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): C[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JGYNTMJALPWZNW-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.95, ALogP 2.51, HBA 5, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(=O)NCc1ccc(NC[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: PHCQHHUHBQVLPB-VLIAUNLRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.9, ALogP 3.1, HBA 4, HBD 4, PSA 73.39, QED 0.54
Compound (SMILES): C[C@H](CNc1ccc(CCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: PBYLYDVMGVRMLG-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.88, ALogP 3.48, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): c1ccc2nn(Nc3ccncc3)cc2c1
InChIKey: HAJXHZRMFWRJQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.31, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): Brc1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: CGFBQVYTBDDHBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.15, ALogP 3.67, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(ccn2Nc2ccncc2)c1
InChIKey: LKXCLZURUSBJKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.25, ALogP 2.82, HBA 5, HBD 1, PSA 72.99, QED 0.58
Compound (SMILES): CN(c1ccncc1)n1ccc2ccccc21
InChIKey: DZLHSFJMKLMKMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 2.94, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(F)c(NC(=O)C2=C(C(=O)O)CCC2)c(F)c1
InChIKey: OVKNEBRXQLZHFQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.36, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3ccccc3F)cc2F)CCC1
InChIKey: VECFXAQXMBOVIW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 361.32, ALogP 4.27, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)Nc2nccs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XFJQPNTUWJJACN-QRWLVFNGSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.99, ALogP 4.1, HBA 6, HBD 4, PSA 86.28, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cc1
InChIKey: BQZIYBRNHWXJMX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.86, ALogP 4.58, HBA 3, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)CSSC1(C)C)C(N)=O
InChIKey: UGJHJTQROKIYLL-CCDPMWLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1143.36
Compound (SMILES): CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N
InChIKey: FDEMXMQQXDTVQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.49, ALogP 2.06, HBA 7, HBD 3, PSA 100.05, QED 0.41
Compound (SMILES): CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N
InChIKey: PLQWDBQURPIPGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.38, ALogP 0.5, HBA 7, HBD 3, PSA 100.05, QED 0.45
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)co1
InChIKey: JIXBFNDMCXDDHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)cs1
InChIKey: VMGZXQADEXNHID-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 272.38, ALogP 2.53, HBA 5, HBD 2, PSA 49.31, QED 0.9
Compound (SMILES): c1coc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: DCUZNLXOAOSQBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 241.29, ALogP 2.36, HBA 4, HBD 2, PSA 49.56, QED 0.86
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cn(CCCNC3=NCCN3)nc2c1)C(=O)O)OCc1ccccc1
InChIKey: VFRWCLCYOPCPMX-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against beta-3-transfected 293 cells using alphaV-beta3 antagonism assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): CN1C2C=C(c3cccc(Cl)n3)CC1CC2.O=C(O)/C=C\C(=O)O
InChIKey: SYWZEJHESSRDJR-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat brain cortex at 10e-5 M of compound concentration
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 234.73, ALogP 2.98, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1N1CCNCC1
InChIKey: ZAJWJBAGVBUWBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 389.52, ALogP 3.03, HBA 5, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1N1CCNCC1
InChIKey: UZPGUNXBLLGKSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 381.89, ALogP 2.56, HBA 5, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccccc3)cc2)CCC1
InChIKey: KKMNLDWJDASMGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 307.35, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccc(Br)cc3)c(Cl)c2)CCC1
InChIKey: SOWRWTZBPURZQN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.69, ALogP 5.27, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): C[C@H](CNc1cccc(CNC(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: GCPYHBLSPJNXID-KOSHJBKYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.05, ALogP 3.65, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: NKVSVXNFJOOTMR-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O
InChIKey: XBLYYDDTTORRLT-QFFDILLMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned isozyme, human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1N1CCNCC1
InChIKey: MOVUYASQFVYATN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 426.34, ALogP 2.67, HBA 5, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)CSSC1(C)C)C(N)=O
InChIKey: VZDYOAZXFPOIMZ-MDTUBHLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1116.34
Compound (SMILES): C[C@H](c1c[nH]c2ccccc12)[C@@H](N)C(=O)N[C@H]1CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LJQMWAVPPSOEPT-AIKUAUJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1157.39
Compound (SMILES): CC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1
InChIKey: LHXDCPANSLINDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.49, ALogP 1.77, HBA 7, HBD 2, PSA 91.26, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: PHRSTEUVRCQEGQ-IBVKSMDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.03, ALogP 4.63, HBA 4, HBD 4, PSA 73.39, QED 0.33
Compound (SMILES): C/N=c1\c(O)c(O)\c1=N/CCNCc1ccc(CN2CCCCC2)o1
InChIKey: OTEXQGZMMAIBKH-FZBYNPQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 346.43, ALogP 0.77, HBA 7, HBD 3, PSA 93.59, QED 0.64
Compound (SMILES): CNC(NCCNCc1ccc(COC)o1)=C(C#N)C#N
InChIKey: FPHMMAIDSAXEBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.34, ALogP 0.58, HBA 7, HBD 3, PSA 106.04, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2NCC2=NCCN2)on1
InChIKey: SPPYMDUFKYIYOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N
InChIKey: GVHHPMZWUWYOJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.42, ALogP 1.03, HBA 7, HBD 3, PSA 100.05, QED 0.46
Compound (SMILES): CCCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: UZVOATCDMMYHHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.41, ALogP 4.7, HBA 3, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): CCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: DXZUUTOHWHBJMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.39, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CCCN(c1ccncn1)n1ccc2ccccc21
InChIKey: PWZMTBUSUJELNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CCCN(c1cc(Cl)ncn1)n1ccc2ccccc21
InChIKey: XPRQYNYHTBQVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.77, ALogP 3.76, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(Cl)c2)cc1
InChIKey: LCWGREKGDQXJKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.82, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FUQCILPMICPJAL-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): CCCCCC/C=C/C=C\C/C=C\C/C=C\CCCNO
InChIKey: OMAGLCNMMVOWAR-ZOYZBVPGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.48, ALogP 5.72, HBA 2, HBD 2, PSA 32.26, QED 0.19
Compound (SMILES): CCCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OSRPQIAWURAKDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 265.36, ALogP 4.11, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CCCN(c1ccncc1)n1cc2ccccc2n1
InChIKey: MYHWCLVILIUBBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat striatal preparation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.11, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1N1CCNCC1
InChIKey: CPLDXMDZVACQFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 426.34, ALogP 2.67, HBA 5, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)O)c(C)c1
InChIKey: UQSXTDKNKMCKEM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O54890
Assay: Antagonist activity at mouse endothelial alphavbeta3 integrin receptor by cell adhesion assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 553.64, ALogP 2.35, HBA 8, HBD 5, PSA 171.1, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1N1CCNCC1
InChIKey: JAMPQSRVTCTOFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.34, ALogP 2.51, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIKey: VTGXLCZUWFYELR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.32, ALogP 5.03, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1
InChIKey: SLMBDHDIKFADEW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.4, ALogP 4.2, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): C[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FCPALNDUDOQUGN-CLOONOSVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.06, ALogP 3.77, HBA 6, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): N#Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1NC(=O)C1=C(C(=O)O)CCC1
InChIKey: JKSHNKXMBIEVDI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.36, ALogP 4.63, HBA 4, HBD 2, PSA 99.42, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)C2=C(C(=O)O)CCC2)c(Cl)c1
InChIKey: ZWGCPICZWQOBLO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.82, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): COc1ccccc1-c1c(F)c(F)c(NC(=O)C2=C(C(=O)O)CCC2)c(F)c1F
InChIKey: HCXILGIDNGULJQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.34, ALogP 4.42, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
InChIKey: HXVDQTDBVMYWOO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.31, ALogP 5.31, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)c2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OONQMYZFBYFYPK-BRJFMIJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for rat brain Opioid receptor mu 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1118.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: QZSYRRXEBNSEIL-IBVKSMDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-3 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.08, ALogP 4.29, HBA 5, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1
InChIKey: KDQSNHIQQSQHHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.47, ALogP 0.28, HBA 8, HBD 2, PSA 94.5, QED 0.52
Compound (SMILES): N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC2)o1
InChIKey: XLRRYRJJRDMOHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of guinea pig acetylcholinesterase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.43, ALogP 1.13, HBA 7, HBD 2, PSA 91.26, QED 0.57
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LAOYKAPCPZXMLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 528.52, ALogP 3.74, HBA 6, HBD 4, PSA 156.95, QED 0.22
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3ccccc3Cl)cc2F)CCC1
InChIKey: IGBAKGOYQQVKGN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 377.77, ALogP 4.79, HBA 2, HBD 2, PSA 66.4, QED 0.8