lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)cc1
InChIKey: QEHPFSYDPGOMJI-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 299.76, ALogP 3.01, HBA 4, HBD 1, PSA 57.94, QED 0.89
Compound (SMILES): C=Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: WLYXYXLPDRDBJI-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 224.69, ALogP 2.12, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C=Cc1cncc(O[C@@H]2CCNC2)c1
InChIKey: ONYKZQLUZOPYAK-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): C#Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: YTDGVDAXBVVHBU-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 222.67, ALogP 1.46, HBA 3, HBD 1, PSA 34.15, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1
InChIKey: GTALLYDLVPQOJQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 265.32, ALogP 2.36, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): COc1cccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)c1
InChIKey: RNYYNWBVOSEFNS-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 304.78, ALogP 3.15, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): COc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1
InChIKey: RJJJDSXETUUDEB-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.33, ALogP 2.5, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C#Cc1cncc(O[C@@H]2CCNC2)c1
InChIKey: GPTBZHNSJACGDU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 188.23, ALogP 0.8, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1cncc(O[C@H]2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): CN1CCC(Oc2cccnc2)C1
InChIKey: IQCQHGQPQPBWLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 178.24, ALogP 1.16, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): CC(C)N1CCC(Oc2cccnc2)C1
InChIKey: QAHVCSGRTAMUOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.94, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): Clc1cccc(-c2cc(O[C@@H]3CCNC3)cnc2Cl)c1
InChIKey: LJLVBFALIQBYLL-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.2, ALogP 3.8, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): Clc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1
InChIKey: WYVKGTMVRMKRMJ-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 274.75, ALogP 3.14, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccncc1
InChIKey: XVYPXIBYGFWIKK-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 275.74, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.87
Compound (SMILES): c1cc(-c2cncc(O[C@@H]3CCNC3)c2)ccn1
InChIKey: FJCJTVWDUMXKHO-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.29, ALogP 1.88, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): CCN1CCC(Oc2cccnc2)C1
InChIKey: NGSIOFODGXAYEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): c1cncc(OC2CNC2)c1
InChIKey: QTFWLMMAUAFUMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 150.18, ALogP 0.43, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1cncc(O[C@@H]2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): c1ccc(-c2cncc(O[C@@H]3CCNC3)c2)cc1
InChIKey: SGCDVZSPNVYMKM-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ncc(O[C@@H]2CCNC2)cc1Br
InChIKey: SSZZSICQMXUHQC-ZCFIWIBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 277.55, ALogP 2.24, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cc1cc(O[C@@H]2CCNC2)cnc1Cl
InChIKey: LQQHYGJSIKIVRV-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 212.68, ALogP 1.78, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: QCBJKSPBZMFARB-WSMAPWEXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of Jurkat cell VLA-4 adhesion to VCAM-1
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 477.34, ALogP 3.77, HBA 6, HBD 3, PSA 111.71, QED 0.43
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA-1 mediated HL60 cell adhesion to ICAM-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIKey: ITJCKQTXCLGXHE-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL1 (unknown origin) expressed in mouse Ba/F3 cells assessed as BCR-ABL1-mediated cell proliferation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.45, ALogP 3.68, HBA 3, HBD 2, PSA 55.48, QED 0.61
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alpha IIb beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): N=C(N)NCCCCC(=O)NNC(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BLJRESKVKZWVMU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin with monoclonal antibody P1F6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.41, ALogP 0.19, HBA 4, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: YQIZMAFWDNCDLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.38, ALogP 4.08, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: VNWMBEFZMNRHEI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.37, ALogP 3.83, HBA 5, HBD 5, PSA 132.45, QED 0.26
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRPMOCPAJEXJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.46, ALogP 2.93, HBA 6, HBD 4, PSA 129.65, QED 0.34
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: LXRNNOYGXXYOIM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.43, ALogP 1.63, HBA 7, HBD 4, PSA 163.56, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: PACDIVMUVSJXND-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.59, ALogP 4.44, HBA 5, HBD 4, PSA 120.42, QED 0.22
Compound (SMILES): Cc1ccnc(NCCCCCCC(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: QXUZEPOJJWMXPE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.49, ALogP 3.99, HBA 6, HBD 3, PSA 134.46, QED 0.25
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
InChIKey: LZXHGKPQGMADDV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXXBSSKQLMNDPX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronectin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.38, ALogP 3.73, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: MKKMTLJJZXKVQU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.45, ALogP 3.69, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA-1 mediated HL60 cell adhesion to ICAM-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: JPPYWKVKLSBQJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human Endothelin B receptor in chinese hamster ovary cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michaelis-Menten and Dixon plot analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.34, ALogP 2.69, HBA 6, HBD 2, PSA 100.9, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 in human A549 cells using myelin basic protein as substrate preincubated for 24 hrs followed by PAK1 immunoprecipation and substrate addition measured after 60 mins by ATP-Glo kinase assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-MXSCXNJPSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 183.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against human Endothelin B receptor in chinese hamster ovary cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PWIPORDFWDZCJG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.51, ALogP 3.85, HBA 9, HBD 1, PSA 101.91, QED 0.46
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity against the Endothelin A receptor of rat MMQ cells
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 in human liver microsome by Liquid chromatography-tandem mass spectrometric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O
InChIKey: PADQINQHPQKXNL-LSDHHAIUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive type inhibition of monophenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-Tyrosine substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 288.25, ALogP 1.48, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-GJZGRUSLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for aromatase cytochrome P45019A1 by analysis of Dixon plot
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of inositol phosphate production induced by Cholecystokinin type B receptor (0.5 nM)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1
InChIKey: FCSHMCFRCYZTRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.32, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): Oc1ccc(/N=C(\S)Nc2ccc(O)cc2)cc1
InChIKey: OXQMYTLVQRRPJB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 3.13, HBA 3, HBD 4, PSA 64.85, QED 0.29
Compound (SMILES): Nc1cccc(O)c1
InChIKey: CWLKGDAVCFYWJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.49
Compound (SMILES): CC[N+](CC)(CC)CC
InChIKey: CBXCPBUEXACCNR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08966
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Oc1ccc(N/C(S)=N/c2ccccc2)cc1
InChIKey: PWLPSXPCUHUSAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 244.32, ALogP 3.42, HBA 2, HBD 3, PSA 44.62, QED 0.33
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-LJQANCHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: OTRLSMNUUKTGCC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronectin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 474.56, ALogP 3.78, HBA 5, HBD 4, PSA 120.42, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52