lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QBIIEQJCBVZFCR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.5, ALogP 5.91, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: QUWOWSNMEUHYIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478.55, ALogP 4.1, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: AZSNMHBBOOLVAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VHMFYEZAGYYIKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: LTHJFFPLLKIZTC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.47, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MTOSSZWXFIRIMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.55, ALogP 3.43, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MPUAIZDJLBYYSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OYPIEVKYTCFQOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Cc1cccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: JOGOTUBKFULAEK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccc(O)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: AEEKZFJCGVJYIA-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2cccc(O)c2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: GRBBADRHKWHVML-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.47, ALogP 5.6, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: KELNLWXVDRBKCA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.54, ALogP 3.35, HBA 6, HBD 3, PSA 133.1, QED 0.39
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: WRVZPTPDOLOEMT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IFHNRTZWBQMTBA-GUZQDNCUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1583.86
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-FWEHEUNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-DKWHRJCPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: NKFQHGPGJWLOIN-ZFJSRUIDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.66, ALogP 4.66, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCNC(=O)c3cccc(OC)c3)CC2)cc1
InChIKey: XLFVBMVKJUSYEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: KHKGTPJPBOQECW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.37, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: YJEZRUGENOMVCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccs1)C(N)=O
InChIKey: GPEVQQNWXZZSBB-NDBXHCKUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 652.78, ALogP -1, HBA 8, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: JTVGNTCZFWGHSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.46, ALogP 5.4, HBA 4, HBD 3, PSA 96.79, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O
InChIKey: GDPLVOFFSHSVQV-PUHABZHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 702.84, ALogP 0.15, HBA 8, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIKey: GVMPDJLBXVWWIQ-QYOOZWMWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 647.74, ALogP -1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc2ccccc12
InChIKey: JIFZJJHUCHFIGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.44, ALogP 5.49, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: RERCBFQKZPDEAT-YGXYGYJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 722.85, ALogP 0.6, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: NHKOQCMKWPGYPI-QUUJSONZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 722.85, ALogP 0.53, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LIEAUBZBWVCSAC-XUJYPJAKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 646.75, ALogP -1.06, HBA 7, HBD 8, PSA 252.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-YFTKSLQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
InChIKey: MRXXHRTVXCNCKC-KIHHCIJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 636.72, ALogP -2.34, HBA 8, HBD 9, PSA 281.25, QED 0.04
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: PWNBROVQXWXUSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SODILGGAOBCWFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.33, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: QCJZXZBQQQGNOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: ORRXZQWFHNJPPJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12
InChIKey: SUMKBFVXRDCDIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: WIYPXJWKJSYBKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc12
InChIKey: UXCGLFHPAUUQAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.38, ALogP 4.2, HBA 4, HBD 2, PSA 64.26, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: DTWIWINSMXUYHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.42, ALogP 5.48, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: CQGCCVPXYLTEHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(C#N)c4)cccc32)c1C
InChIKey: HNTXQDRFWJBZGO-FJEPWZHXSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.54, ALogP 5.26, HBA 5, HBD 2, PSA 90.41, QED 0.32
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIKey: SXEFYDAWADNVLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.5, ALogP 3.17, HBA 6, HBD 1, PSA 70.84, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIKey: MGZOXAOAEVISHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: HDEPBPKSVYTTAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1
InChIKey: JJGVEWLQTOEULJ-RWPZCVJISA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.95, ALogP 5.94, HBA 4, HBD 2, PSA 66.62, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: CIWCIDRTACZSAZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.71, ALogP 3.63, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): c1csc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: WOEAXPAQYOXTOS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 257.36, ALogP 2.83, HBA 4, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: PKQVYJOPUCLLCD-UHFFFAOYSA-N
Target: Peptidoglycan-N-acetylglucosamine deacetylase BC_1960 (SINGLE PROTEIN), Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)
UniProt: Q81EK9
Assay: Competitive inhibition of recombinant Bacillus cereus BC1960 expressed in Escherichia coli using varying levels of GlcNAc5 as substrate measured after 10 mins in presence of fluorescamine by Line-weaver burk plot analysis
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 263.3, ALogP 3.63, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): O=C(NO)c1cccc(-c2ccccc2)c1
InChIKey: SEPGPMDDTZHYJV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by [3H]acetyl histone peptide assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)ccc2Br)cc1N1CCNCC1
InChIKey: OCIBSJABYJIGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.23, ALogP 3.43, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): c1ccc(-c2cnccn2)c(NCC2=NCCN2)c1
InChIKey: SUBLOIVGKGUTMT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(N=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: MQXHRAHADPPNRD-OWGJQLEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Cc1ncc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: VSSYIFVXYPNECD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): FC(F)(F)c1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: UVRHJIRCYLAJKN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 320.32, ALogP 3.18, HBA 4, HBD 2, PSA 49.31, QED 0.91
Compound (SMILES): Nc1nccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: OAHLECZZVVVHND-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 268.32, ALogP 1.14, HBA 6, HBD 3, PSA 88.22, QED 0.77
Compound (SMILES): Cc1cccnc1-c1ccccc1NCC1=NCCN1
InChIKey: RPXGGOSHABXVKK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.47, HBA 4, HBD 2, PSA 49.31, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: GXGVZZFPDOETFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 252.32, ALogP 2.16, HBA 4, HBD 2, PSA 49.31, QED 0.88
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(CN=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZZUMMIIZPPHGNB-ILORQFCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): c1cnc(-c2ccccc2NCC2=NCCN2)nc1
InChIKey: CMDSTJSCXRZEFV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 253.31, ALogP 1.56, HBA 5, HBD 2, PSA 62.2, QED 0.87
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PUJBYHNHFFSJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for the inhibition of acetylcholinesterase in electric eel
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.74, ALogP 6.09, HBA 3, HBD 2, PSA 44.37, QED 0.31
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]
InChIKey: SNJIJYKMYQRHRC-WJKBNZMCSA-M
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FBLHWWHWLOLXDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in electric eel
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.69, ALogP 5.31, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)NO
InChIKey: HYBGBWAPFWWJRE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 165.19, ALogP 1.12, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MADMAPUCTHVXHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in electric eel
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.8, ALogP 6.87, HBA 3, HBD 2, PSA 44.37, QED 0.23
Compound (SMILES): CO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: NGYBTBMSZNTFFJ-LICLKQGHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.31, ALogP 1.47, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): Cc1ccsc1-c1ccccc1NCC1=NCCN1
InChIKey: HCEHSLLRVKRKFF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)NO
InChIKey: FPOQLQZHRCEVOT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 151.16, ALogP 0.73, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)o1
InChIKey: XLGXOZAAAMQPIO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.32, ALogP 2.67, HBA 4, HBD 2, PSA 49.56, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)no1
InChIKey: NHQBBQYXJYNTCW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): CC/C(=N/OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-PDGQHHTCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): CO/N=C/c1ccccc1NCC1=NCCN1
InChIKey: PTJZNEIRBPOVRN-LZYBPNLTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.29, ALogP 1.08, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): CC/C(=N\OC)c1ccccc1NCC1=NCCN1
InChIKey: VNALJYKFTZMOJJ-LDADJPATSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): CCO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIKey: PWTSJGTVQUBKFO-WOJGMQOQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 1.86, HBA 5, HBD 2, PSA 58.01, QED 0.61
Compound (SMILES): C[C@H](CNc1cccc(CCS(=O)(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IABOTPGCAUXJSC-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity against human beta 1 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.12, ALogP 3.31, HBA 7, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): Cc1noc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: GETLEMAHEPUIBB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.3, ALogP 1.46, HBA 6, HBD 2, PSA 75.34, QED 0.87
Compound (SMILES): C[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: JGYNTMJALPWZNW-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.95, ALogP 2.51, HBA 5, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(=O)NCc1ccc(NC[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: PHCQHHUHBQVLPB-VLIAUNLRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.9, ALogP 3.1, HBA 4, HBD 4, PSA 73.39, QED 0.54
Compound (SMILES): C[C@H](CNc1ccc(CCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: PBYLYDVMGVRMLG-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.88, ALogP 3.48, HBA 4, HBD 4, PSA 81.59, QED 0.51
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)Nc2nccs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XFJQPNTUWJJACN-QRWLVFNGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 444.99, ALogP 4.1, HBA 6, HBD 4, PSA 86.28, QED 0.38
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)co1
InChIKey: JIXBFNDMCXDDHF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)cs1
InChIKey: VMGZXQADEXNHID-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.38, ALogP 2.53, HBA 5, HBD 2, PSA 49.31, QED 0.9
Compound (SMILES): c1coc(-c2ccccc2NCC2=NCCN2)c1
InChIKey: DCUZNLXOAOSQBG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 241.29, ALogP 2.36, HBA 4, HBD 2, PSA 49.56, QED 0.86
Compound (SMILES): c1ccc(-c2ncco2)c(NCC2=NCCN2)c1
InChIKey: PBLOKLHEMAJIKI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): c1ccc(-c2ccno2)c(NCC2=NCCN2)c1
InChIKey: LQBHYWDFUZWZET-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): Cc1ncoc1-c1ccccc1NCC1=NCCN1
InChIKey: KUBADPQAWRUMPM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccccc3)cc2)CCC1
InChIKey: KKMNLDWJDASMGY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory activity against mouse dihydroorotate dehydrogenase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.35, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): C[C@H](CNc1cccc(CNC(=O)NS(=O)(=O)c2ccccc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: GCPYHBLSPJNXID-KOSHJBKYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Concentration that causes 50% inhibition of human beta 1 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.05, ALogP 3.65, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: NKVSVXNFJOOTMR-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Concentration that causes 50% inhibition of human beta 1 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.06, ALogP 3.82, HBA 6, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O
InChIKey: XBLYYDDTTORRLT-QFFDILLMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): Cc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: PHRSTEUVRCQEGQ-IBVKSMDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.03, ALogP 4.63, HBA 4, HBD 4, PSA 73.39, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2NCC2=NCCN2)on1
InChIKey: SPPYMDUFKYIYOR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 2.06, HBA 5, HBD 2, PSA 62.45, QED 0.88
Compound (SMILES): CCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: DXZUUTOHWHBJMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.39, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): C[C@H](CNc1ccc(CC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FUQCILPMICPJAL-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIKey: VTGXLCZUWFYELR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory activity against mouse dihydroorotate dehydrogenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.32, ALogP 5.03, HBA 3, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): C[C@H](CNc1ccc(CCS(=O)(=O)NC(=O)c2ccccc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FCPALNDUDOQUGN-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Concentration that causes 50% inhibition of human beta 1 adrenergic receptor (AR), expressed in CHO cells.
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.06, ALogP 3.77, HBA 6, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
InChIKey: HXVDQTDBVMYWOO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory activity against mouse dihydroorotate dehydrogenase
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.31, ALogP 5.31, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: QZSYRRXEBNSEIL-IBVKSMDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.08, ALogP 4.29, HBA 5, HBD 4, PSA 90.46, QED 0.3
Compound (SMILES): CC1(C)CC=C(c2ccc(F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MZLZEMLQPLDQNL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.46, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WIZHKNTXIRSNRK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.58, ALogP 7.2, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CCNCC1
InChIKey: ILTMQKYWOPLCSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.78, ALogP 3.87, HBA 5, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZZLLLCNRSQXFHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 905.96, ALogP -1.1, HBA 20, HBD 5, PSA 338.78, QED 0.04
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(CN=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: QYVRXDNHVNNEIV-ILORQFCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): C[C@H](CNc1cccc(CC(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XLHISXVBDXEKEW-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4CN=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IDVCTKLFKIONIA-ILORQFCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): C[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: OZIAJCOMKLQAHB-PXAZEXFGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-1 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.83, ALogP 3.16, HBA 4, HBD 4, PSA 81.59, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4N=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ASQKMNDCAVTNOQ-OWGJQLEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(N=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HUGRODXDKPWVHV-OWGJQLEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)s1
InChIKey: KMJVEYIACAOTSD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): c1ccc(-c2cnoc2)c(NCC2=NCCN2)c1
InChIKey: CDXFPRMENPXJMR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts via calcium using mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-OKXSDPAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38