lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: PLZWYQYDWCXHTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 250.3, ALogP 2.5, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1C(c2cccc(S(=O)(=O)N3CCCC3)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: NKYJLIWHMCZXIF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.67, ALogP 4.18, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-ZAJCDATESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3cccnc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: VBDBTLANBDJZRR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.58, ALogP 5.15, HBA 5, HBD 4, PSA 125.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: RPUAJKDGVVDDHX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 617.71, ALogP 7.01, HBA 5, HBD 5, PSA 141.68, QED 0.09
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: RXXVGNIRWRKRRT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 653.77, ALogP 6.56, HBA 6, HBD 5, PSA 158.75, QED 0.08
Compound (SMILES): Clc1ccc([C@@H]2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-RTBKNWGFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: RKUUVJYLJXYLRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.97, ALogP 5.85, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCOc1cccc2c1CCC2
InChIKey: ZTUGMGHJCIWKRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.55, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): c1ccc(-c2ccccc2-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: SNSMAGVPYWZYSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.44, ALogP 5.06, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: HKTRCOIEEDDPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.34, ALogP 3, HBA 7, HBD 0, PSA 82.52, QED 0.58
Compound (SMILES): Cc1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: QHCGIZIPARWWFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: IUMSWQHBDRYGAH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 483.08, ALogP 3.95, HBA 5, HBD 2, PSA 61.6, QED 0.45
Compound (SMILES): COc1ncc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cn1
InChIKey: ZYMZYPITWAKBMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.34, ALogP 2.19, HBA 8, HBD 0, PSA 91.5, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccnc2)c2ccccc2)cc1
InChIKey: HOFGKVVWOOSYFP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.59, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc(O)cc4)cccc2-3)cc1
InChIKey: QBQOHKFVYIDSIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.46, ALogP 3.47, HBA 6, HBD 5, PSA 145.44, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2nnn[nH]2)cc1
InChIKey: IQJAUMVIVVEREA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.5, ALogP 3.17, HBA 6, HBD 2, PSA 99.94, QED 0.64
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cnccc43)cc2F)c1
InChIKey: PFHPACZGCWBXSL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc(C=C2CC3CCC(C2)N3Cc2ccoc2)cc1
InChIKey: ZXBIQGUHDBXQGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.46, ALogP 4.24, HBA 3, HBD 1, PSA 45.48, QED 0.88
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(C(C)=O)c2)cc1
InChIKey: YORFAVJQYPIWIU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.6, ALogP 5.86, HBA 4, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey: PPXMXPNQGMHBDU-SDADXPQNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.49, ALogP 3, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): Fc1cc(Nc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: KSMWUJIVIRLPNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.33, ALogP 3, HBA 7, HBD 1, PSA 81.41, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(N)=O)cc2)cc1
InChIKey: WUPVIRQMADHFDN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.59, ALogP 4.76, HBA 4, HBD 2, PSA 88.57, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QVBAYKRYPXSOOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.56, ALogP 5.57, HBA 5, HBD 1, PSA 88.62, QED 0.36
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3cnnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: BYZNFHGPFLCXLX-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.53, ALogP 2.78, HBA 10, HBD 3, PSA 158.21, QED 0.22
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccsc2)c2cccc(-c3nn[nH]n3)c2)cc1
InChIKey: BOMHAWWRYBAPPZ-XDGQVVELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.67, ALogP 5.31, HBA 6, HBD 2, PSA 86.8, QED 0.35
Compound (SMILES): O=C1NN=C(c2cnccn2)/C1=C/c1cc2ccccc2[nH]1
InChIKey: KTIKMSCXEMTDLS-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 40010 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.3, ALogP 1.88, HBA 4, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): CN(c1cccnc1)c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: RGQCQCRFDJYZNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.36, ALogP 3.03, HBA 7, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): Nc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNWSAEWLBVFNMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 333.33, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): CCNC(=O)c1ccc(/C(Br)=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1
InChIKey: ZBZQAORTBQOLGF-PRYOYRDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.36, ALogP 4.96, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc(/C(Br)=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1
InChIKey: ZBZQAORTBQOLGF-YZSJRQJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.36, ALogP 4.96, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cn1cc(C(Cc2ccccc2)C(=O)Nc2ccc(-n3cnc4ccccc43)cc2F)c2cc(C(=N)N)ccc21
InChIKey: CULRMGDBJLVUDS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 530.61, ALogP 5.91, HBA 5, HBD 3, PSA 101.72, QED 0.18
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2ccccc21
InChIKey: IVBFAQHEEUITPW-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 303.32, ALogP 1.89, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): O=Cc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: IXTOCUUTDNYNFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.35, ALogP 3.2, HBA 6, HBD 0, PSA 73.56, QED 0.54
Compound (SMILES): CCc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: IDPBAQRCYZRUJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 327.39, ALogP 3.95, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: GDAJKGRFKYAZPI-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 524.05, ALogP 5.42, HBA 8, HBD 3, PSA 109.26, QED 0.3
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: IUMSWQHBDRYGAH-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.08, ALogP 3.95, HBA 5, HBD 2, PSA 61.6, QED 0.45
Compound (SMILES): Fc1cc(-c2ccc(Cl)cc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ROYXZNLIRKKGRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.77, ALogP 4.18, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(-c4cccnc4)c3)n2)nc1
InChIKey: WXYKFMCIKBZGRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.33, ALogP 2.79, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CC(C)CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O
InChIKey: OGRBIYLJRMIQJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.37, ALogP 4.8, HBA 7, HBD 2, PSA 110.22, QED 0.29
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ncccc43)cc2F)c1
InChIKey: GJMQGXYHAINXFV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3CCOc2cccc3[nH]ccc23)cc1Cl
InChIKey: VQOZKEVLIXCLAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.35, ALogP 6.17, HBA 2, HBD 1, PSA 28.26, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(N)cc(C(=O)O)c2)cc1
InChIKey: UDONEOLICXJNMG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 485.58, ALogP 4.94, HBA 5, HBD 3, PSA 108.8, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2c(C)noc2C)cc1
InChIKey: FLUSIOJERFHVHM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.56, ALogP 5.26, HBA 5, HBD 1, PSA 71.51, QED 0.56
Compound (SMILES): N=C(N)c1cccc(-n2nc(Cn3ccnn3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: LQFYPYCYEHAMOM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.54, ALogP 3.39, HBA 9, HBD 3, PSA 145.32, QED 0.23
Compound (SMILES): COCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: NJIAVDNHLVEHGO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.28, ALogP 2.52, HBA 4, HBD 0, PSA 56.57, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1Cc1ccccc1
InChIKey: AVQNKTOBKBQJLU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.33, ALogP 4.08, HBA 3, HBD 0, PSA 47.34, QED 0.51
Compound (SMILES): Fc1cc(Sc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ABVSSWQQOYSVAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.38, ALogP 3.41, HBA 7, HBD 0, PSA 69.38, QED 0.56
Compound (SMILES): Fc1cc(Cc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: PGYVXLQSJJOPNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.34, ALogP 2.85, HBA 6, HBD 0, PSA 69.38, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc3c(c2)OCO3)cc1
InChIKey: MQYKZVCJNXZUJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.57, ALogP 5.39, HBA 5, HBD 1, PSA 63.94, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(/C(C#N)=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1
InChIKey: BKCDCSOAOQZEDS-NDOXEMHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 375.47, ALogP 4.13, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N=C(N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: RMYBTCLUWIJGRT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.58, ALogP 5.83, HBA 5, HBD 3, PSA 101.72, QED 0.18
Compound (SMILES): C=C(C)CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccc(C(=O)NCC)cc1)c1cccc(C(=O)O)c1)C2
InChIKey: BMIKEGHEXVZGMA-HCUXQVBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.6, ALogP 5.53, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: FNVLESVOMIISIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 364.47, ALogP 3.85, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): Cc1cncc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: PFEXRDMVVJDMTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): c1ccc(COc2ccccc2-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: SRNBHNOJBBCKMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.46, ALogP 4.97, HBA 6, HBD 0, PSA 65.72, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(/C(C#N)=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1
InChIKey: BKCDCSOAOQZEDS-YJKMOJFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.47, ALogP 4.13, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)NO
InChIKey: GVLVYQFIEXXQOS-FUHWJXTLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.46, ALogP 0.47, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21
InChIKey: KIIJEBVKEBMVTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 342.46, ALogP 3.18, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): COc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: UGWWNQSCHADXMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 329.36, ALogP 3.4, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): Fc1ccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: OGUGLTKFHWRPRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.32, ALogP 3.67, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1c(/C=C2\C(=O)NN=C2c2cnccn2)[nH]c2ccccc12
InChIKey: BVXORFMGHHUQAM-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.32, ALogP 2.18, HBA 4, HBD 2, PSA 83.03, QED 0.71
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: DGLAILDSPYOZLT-GDLZYMKVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.07, ALogP 4.64, HBA 5, HBD 2, PSA 82.27, QED 0.24
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: RWJQFJBJUPTMBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.56, ALogP 4.99, HBA 7, HBD 2, PSA 110.22, QED 0.28
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C(F)(F)F)N2)cc(C)c1C
InChIKey: NPDSNURRYXESEZ-NBGIEHNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.07, ALogP 7.07, HBA 7, HBD 3, PSA 109.26, QED 0.2
Compound (SMILES): Cc1ccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: YWQAVBIVXGNXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C
InChIKey: BEDCPQWYYPUQGP-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 552.1, ALogP 6.2, HBA 8, HBD 3, PSA 109.26, QED 0.25
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCC[C@H](C(F)(F)F)N2C)cc(C)c1C
InChIKey: ZUTIZSMLCDYNNR-HFZDXXHNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 628.09, ALogP 7.41, HBA 7, HBD 2, PSA 100.47, QED 0.22
Compound (SMILES): NC(Cc1ccccc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: FUCYYFODPAMCPV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 483.08, ALogP 3.95, HBA 5, HBD 2, PSA 61.6, QED 0.45
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: DAINDKBEXIHNNO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 510.6, ALogP 5.45, HBA 3, HBD 1, PSA 43.78, QED 0.46
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CC2CCC1N2CCOc1cccc2[nH]ccc12
InChIKey: PCDLJMILCANOLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 394.52, ALogP 6.02, HBA 2, HBD 1, PSA 28.26, QED 0.45
Compound (SMILES): CC(C)(C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1
InChIKey: NIZGSDZORUCVHS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.09, ALogP 5.36, HBA 4, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3CNCCc3cccs3)CC2)CC1
InChIKey: PKPHYTZTPDQADB-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 566.17, ALogP 3.6, HBA 6, HBD 3, PSA 90.7, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccn2)c2cccc(NC(C)=O)c2)cc1
InChIKey: WTSVMKINKCBNSQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 494.64, ALogP 5.42, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: CQZKJGPCOQHMKP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 385.23, ALogP 2.5, HBA 3, HBD 0, PSA 47.34, QED 0.55
Compound (SMILES): CCCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C
InChIKey: PBHJDCXHFZKITB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat prostate cytosolic androgen receptor
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 427.31, ALogP 3.68, HBA 3, HBD 0, PSA 47.34, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C
InChIKey: BGWFZSXTPYBYBH-LYNSQETBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.29, ALogP -0.35, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNUSSUPIQZLYJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 266.24, ALogP 1.74, HBA 6, HBD 0, PSA 80.28, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccnc2)cc1
InChIKey: IYJWIHQKUAXSKS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.55, ALogP 5.05, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(C)=O)cc2)cc1
InChIKey: PXRFAVGXXAHIKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.6, ALogP 5.86, HBA 4, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): CCC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C
InChIKey: IWFRRVHGEKHMEW-MYIOLCAUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.32, ALogP 0.04, HBA 4, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): Cc1cc(CN2CC(Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)cc(C)c1C
InChIKey: RBPPMTDWFMYWFI-RDVXWQCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 645.84, ALogP 5.85, HBA 4, HBD 3, PSA 93.11, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CC(Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)cc1
InChIKey: KEFPSVGFDUVLLS-UTYCJNROSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 681.86, ALogP 4.32, HBA 6, HBD 3, PSA 127.25, QED 0.19
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)N(Cc2cccc(F)c2)CC1Cc1ccccc1
InChIKey: CQMFHNKMNWULGX-WJXFIPGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 621.75, ALogP 5.06, HBA 4, HBD 3, PSA 93.11, QED 0.21
Compound (SMILES): COc1ccc(CN2CC(Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)cc1
InChIKey: VRSCWHRYULSOAD-UTYCJNROSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 633.79, ALogP 4.93, HBA 5, HBD 3, PSA 102.34, QED 0.19
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2cccnc2)C[C@@H]1Cc1ccccc1
InChIKey: KONRRMAJECBXQJ-WPYONNAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 603.76, ALogP 4.47, HBA 5, HBD 3, PSA 102.76, QED 0.22
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2ccncc2)C[C@@H]1Cc1ccccc1
InChIKey: MSHVMXAQTFDPOX-WPYONNAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 603.76, ALogP 4.47, HBA 5, HBD 3, PSA 102.76, QED 0.22
Compound (SMILES): Fc1cc(Oc2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: IQSMPFFGKFZZMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 334.31, ALogP 3.05, HBA 7, HBD 0, PSA 78.61, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cn1
InChIKey: OTZBMMKXZRXZSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccsc2)c2cccc(-c3nn[nH]n3)c2)cc1
InChIKey: BOMHAWWRYBAPPZ-HCUXQVBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 510.67, ALogP 5.31, HBA 6, HBD 2, PSA 86.8, QED 0.35
Compound (SMILES): Fc1cc(-n2nnc(-c3ccccn3)n2)cc(-n2ccc3ccncc32)c1
InChIKey: GQWRVXBZTABPHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.35, ALogP 3.2, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): c1ccc(Oc2ccccc2-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: ZLXJULIGZNCSBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.43, ALogP 5.18, HBA 6, HBD 0, PSA 65.72, QED 0.41
Compound (SMILES): Fc1cc(-c2cccc(Cl)c2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QQOGRKFTARLUGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.77, ALogP 4.18, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCN2)cc(C)c1C
InChIKey: HOLPQAAWTOLBOD-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.04, ALogP 5.75, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): Nc1cccnc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ZAMGRYSFRZEMOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 333.33, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): Cc1cccc(C)c1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: UIUNHCNUHMKBER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.39, ALogP 4.01, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Nc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ULFHBMQFSGPZSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.34, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): Fc1cc(-c2ccccn2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OIKKTQWLFJQNKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2S/C1=C\c1c[nH]c2cc(OCCN3CCOCC3)ccc12
InChIKey: IVDKPGBCQGWDMO-XKZIYDEJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.52, ALogP 3.96, HBA 5, HBD 2, PSA 66.59, QED 0.61
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: MBQMCWRJVSGZMF-WJOKGBTCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.13, ALogP 5.42, HBA 5, HBD 2, PSA 82.27, QED 0.14
Compound (SMILES): Fc1cc(-c2conc2-c2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: KXUHGWFVJOJSEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.37, ALogP 4.19, HBA 7, HBD 0, PSA 82.52, QED 0.46
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIKey: PUJPMENGRDTYFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.37, ALogP 2.57, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: RHZRUXXKUJKBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 314.41, ALogP 2.69, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): Cc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WRAPSMPKRYXPSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Cc1ccncc1-c1cc(F)cc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: CZOBXSJMLFQPBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 321.32, ALogP 2.56, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2COCCN2)cc(C)c1C
InChIKey: XPTSNEGNQIBUPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 554.07, ALogP 5.05, HBA 9, HBD 3, PSA 118.49, QED 0.29
Compound (SMILES): NCC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: QUVLOFNDTLPRMU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.11, ALogP 4.2, HBA 5, HBD 2, PSA 61.6, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QCOFSGDFRQUSER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.35, ALogP 3.54, HBA 6, HBD 0, PSA 65.72, QED 0.56
Compound (SMILES): Fc1cc(-c2ccccc2F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QIPCIFBOLGWWIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.32, ALogP 3.67, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cnccn2)cc1
InChIKey: GJWYONVIVIVPRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 428.54, ALogP 4.45, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1
InChIKey: BXXDMDBGBDJJIR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.6, ALogP 4.84, HBA 6, HBD 2, PSA 99.94, QED 0.38